ISDA: 9ZPE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3O

IUPAC Name: methyl {(3R)-1-[(7P)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl}carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3cc4nc(OCC56CCCN5CCC6)nc(N5CCCCC5)c4cn3)cccc2c1

InChI: InChI=1S/C30H33N5O/c1-4-15-34(16-5-1)28-25-20-31-26(24-12-6-10-22-9-2-3-11-23(22)24)19-27(25)32-29(33-28)36-21-30-13-7-17-35(30)18-8-14-30/h2-3,6,9-12,19-20H,1,4-5,7-8,13-18,21H2

InChI Key: KWLRLPRGQGVVGL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C33 H34 F4 N6 O4

Molecular weight: 654.654

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 47

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl {(3R)-1-[(7P)-7-(7,8-difluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-yl}carbamate
OpenEye OEToolkits	3.1.0.0	methyl ~{N}-[(3~{R})-1-[7-[7,8-bis(fluoranyl)-3-oxidanyl-naphthalen-1-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3-methyl-piperidin-3-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CCCC(C)(NC(=O)OC)C1)c1cc(O)cc2ccc(F)c(F)c21
InChI	InChI	1.06	InChI=1S/C33H34F4N6O4/c1-32(41-31(45)46-2)7-3-9-42(16-32)29-22-14-38-27(21-12-20(44)11-18-5-6-23(35)25(36)24(18)21)26(37)28(22)39-30(40-29)47-17-33-8-4-10-43(33)15-19(34)13-33/h5-6,11-12,14,19,44H,3-4,7-10,13,15-17H2,1-2H3,(H,41,45)/t19-,32-,33+/m1/s1
InChIKey	InChI	1.06	KMMAOXZKANJECO-GJPZHLLCSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)N[C@]1(C)CCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(F)c67
SMILES	CACTVS	3.385	COC(=O)N[C]1(C)CCCN(C1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccc(F)c(F)c67
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@]1(CCCN(C1)c2c3cnc(c(c3nc(n2)OC[C@@]45CCCN4C[C@@H](C5)F)F)c6cc(cc7c6c(c(cc7)F)F)O)NC(=O)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CCCN(C1)c2c3cnc(c(c3nc(n2)OCC45CCCN4CC(C5)F)F)c6cc(cc7c6c(c(cc7)F)F)O)NC(=O)OC

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