ISDA: 9ZO9

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C3J

IUPAC Name: (3R)-1-[(7P)-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-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: C30 H31 F2 N5 O3

Molecular weight: 547.596

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 40

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CCCC(O)C1)c1cc(O)cc2ccccc21
InChI	InChI	1.06	InChI=1S/C30H31F2N5O3/c31-19-13-30(8-4-10-37(30)15-19)17-40-29-34-27-24(28(35-29)36-9-3-6-20(38)16-36)14-33-26(25(27)32)23-12-21(39)11-18-5-1-2-7-22(18)23/h1-2,5,7,11-12,14,19-20,38-39H,3-4,6,8-10,13,15-17H2/t19-,20-,30+/m1/s1
InChIKey	InChI	1.06	AUNJRIJBHVRNRR-LOFNWHPJSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCCN(C1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccccc67
SMILES	CACTVS	3.385	O[CH]1CCCN(C1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cc(O)cc7ccccc67
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCC[C@H](C7)O)F)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCCC(C7)O)F)O

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