(3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C35H32F2N4O2 — CID 58550638

IUPAC(3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1C(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCNC12CCCC2
InChIInChI=1S/C35H32F2N4O2/c36-25-13-21(14-26(37)16-25)27-5-9-40-35(6-1-2-7-35)31(42)28(27)11-20-10-22-12-23-17-34(18-24(23)15-30(22)39-19-20)29-4-3-8-38-32(29)41-33(34)43/h3-4,8,10,12-16,19,27-28,40H,1-2,5-7,9,11,17-18H2,(H,38,41,43)/t27-,28?,34-/m0/s1
InChIKeyIPTNUMAWYJXRQD-RZQUFGJYSA-N
MW578.66 g/mol
LogP5.71
Rot. Bonds3

About (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 58550638) has the molecular formula C35H32F2N4O2 and a molecular weight of 578.66 g/mol. Its IUPAC name is (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID58550638
Molecular FormulaC35H32F2N4O2
Molecular Weight578.66 g/mol
Exact Mass578.25
IUPAC Name(3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1C(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCNC12CCCC2
InChIInChI=1S/C35H32F2N4O2/c36-25-13-21(14-26(37)16-25)27-5-9-40-35(6-1-2-7-35)31(42)28(27)11-20-10-22-12-23-17-34(18-24(23)15-30(22)39-19-20)29-4-3-8-38-32(29)41-33(34)43/h3-4,8,10,12-16,19,27-28,40H,1-2,5-7,9,11,17-18H2,(H,38,41,43)/t27-,28?,34-/m0/s1
InChIKeyIPTNUMAWYJXRQD-RZQUFGJYSA-N
XLogP5.71
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 58550638) is (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.
What is the SMILES notation for (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1C(Cc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)[C@H](c2cc(F)cc(F)c2)CCNC12CCCC2.
What is the InChIKey of (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is IPTNUMAWYJXRQD-RZQUFGJYSA-N. The full InChI is InChI=1S/C35H32F2N4O2/c36-25-13-21(14-26(37)16-25)27-5-9-40-35(6-1-2-7-35)31(42)28(27)11-20-10-22-12-23-17-34(18-24(23)15-30(22)39-19-20)29-4-3-8-38-32(29)41-33(34)43/h3-4,8,10,12-16,19,27-28,40H,1-2,5-7,9,11,17-18H2,(H,38,41,43)/t27-,28?,34-/m0/s1.
What are the key properties of (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 578.66 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[[(9R)-9-(3,5-difluorophenyl)-11-oxo-6-azaspiro[4.6]undecan-10-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 58550638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).