ISDA: 9YMO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AG3

IUPAC Name: (3R)-1-[(7P)-7-(8-ethyl-7-fluoro-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-ol

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 H36 F3 N5 O3

Molecular weight: 607.666

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3R)-1-[(7P)-7-(8-ethyl-7-fluoro-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-ol
OpenEye OEToolkits	2.0.7	(3~{R})-1-[7-(8-ethyl-7-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-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CCCC(C)(O)C1)c1cc(O)cc2ccc(F)c(CC)c21
InChI	InChI	1.06	InChI=1S/C33H36F3N5O3/c1-3-22-25(35)7-6-19-12-21(42)13-23(26(19)22)28-27(36)29-24(15-37-28)30(40-10-4-8-32(2,43)17-40)39-31(38-29)44-18-33-9-5-11-41(33)16-20(34)14-33/h6-7,12-13,15,20,42-43H,3-5,8-11,14,16-18H2,1-2H3/t20-,32-,33+/m1/s1
InChIKey	InChI	1.06	RZYWNBKMTZABBP-PAXFXPPDSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c(F)ccc2cc(O)cc(c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7CCC[C@@](C)(O)C7)c12
SMILES	CACTVS	3.385	CCc1c(F)ccc2cc(O)cc(c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7CCC[C](C)(O)C7)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCC[C@@](C7)(C)O)F)F
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCCC(C7)(C)O)F)F

Feedback Form