(3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C34H37N5O — CID 70641507

IUPAC(3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC1(NCC(CNCc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)c2ccccc2)CCCC1
InChIInChI=1S/C34H37N5O/c1-33(11-5-6-12-33)38-22-28(24-8-3-2-4-9-24)21-35-19-23-14-25-15-26-17-34(18-27(26)16-30(25)37-20-23)29-10-7-13-36-31(29)39-32(34)40/h2-4,7-10,13-16,20,28,35,38H,5-6,11-12,17-19,21-22H2,1H3,(H,36,39,40)/t28?,34-/m0/s1
InChIKeyRHVLDRSPXMFRSI-HVWQOXBCSA-N
MW531.70 g/mol
LogP5.41
Rot. Bonds8

About (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 70641507) has the molecular formula C34H37N5O and a molecular weight of 531.70 g/mol. Its IUPAC name is (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID70641507
Molecular FormulaC34H37N5O
Molecular Weight531.70 g/mol
Exact Mass531.30
IUPAC Name(3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESCC1(NCC(CNCc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)c2ccccc2)CCCC1
InChIInChI=1S/C34H37N5O/c1-33(11-5-6-12-33)38-22-28(24-8-3-2-4-9-24)21-35-19-23-14-25-15-26-17-34(18-27(26)16-30(25)37-20-23)29-10-7-13-36-31(29)39-32(34)40/h2-4,7-10,13-16,20,28,35,38H,5-6,11-12,17-19,21-22H2,1H3,(H,36,39,40)/t28?,34-/m0/s1
InChIKeyRHVLDRSPXMFRSI-HVWQOXBCSA-N
XLogP5.41
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]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'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 70641507) is (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]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'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is CC1(NCC(CNCc2cnc3cc4c(cc3c2)C[C@@]2(C4)C(=O)Nc3ncccc32)c2ccccc2)CCCC1.
What is the InChIKey of (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is RHVLDRSPXMFRSI-HVWQOXBCSA-N. The full InChI is InChI=1S/C34H37N5O/c1-33(11-5-6-12-33)38-22-28(24-8-3-2-4-9-24)21-35-19-23-14-25-15-26-17-34(18-27(26)16-30(25)37-20-23)29-10-7-13-36-31(29)39-32(34)40/h2-4,7-10,13-16,20,28,35,38H,5-6,11-12,17-19,21-22H2,1H3,(H,36,39,40)/t28?,34-/m0/s1.
What are the key properties of (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 531.70 g/mol, XLogP of 5.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[[[3-[(1-methylcyclopentyl)amino]-2-phenylpropyl]amino]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 70641507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).