(3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

C36H31N5O2 — CID 86766513

IUPAC(3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1N[C@H](Cc2ccccc2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1
InChIInChI=1S/C36H31N5O2/c42-34-32(24-10-5-2-6-11-24)41(22-29(39-34)16-23-8-3-1-4-9-23)21-28-14-13-25-17-26-19-36(20-27(26)18-31(25)38-28)30-12-7-15-37-33(30)40-35(36)43/h1-15,17-18,29,32H,16,19-22H2,(H,39,42)(H,37,40,43)/t29-,32?,36+/m1/s1
InChIKeyVVPHOGJFQIHFKB-ZBCFSILBSA-N
MW565.68 g/mol
LogP4.90
Rot. Bonds5

About (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one

(3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (PubChem CID 86766513) has the molecular formula C36H31N5O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one.

Molecular Properties

Compound Name(3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
PubChem CID86766513
Molecular FormulaC36H31N5O2
Molecular Weight565.68 g/mol
Exact Mass565.25
IUPAC Name(3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one
SMILESO=C1N[C@H](Cc2ccccc2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1
InChIInChI=1S/C36H31N5O2/c42-34-32(24-10-5-2-6-11-24)41(22-29(39-34)16-23-8-3-1-4-9-23)21-28-14-13-25-17-26-19-36(20-27(26)18-31(25)38-28)30-12-7-15-37-33(30)40-35(36)43/h1-15,17-18,29,32H,16,19-22H2,(H,39,42)(H,37,40,43)/t29-,32?,36+/m1/s1
InChIKeyVVPHOGJFQIHFKB-ZBCFSILBSA-N
XLogP4.90
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.68
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-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)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The IUPAC name of (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one (CID 86766513) is (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-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)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The canonical SMILES for (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is O=C1N[C@H](Cc2ccccc2)CN(Cc2ccc3cc4c(cc3n2)C[C@]2(C4)C(=O)Nc3ncccc32)C1c1ccccc1.
What is the InChIKey of (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
The InChIKey is VVPHOGJFQIHFKB-ZBCFSILBSA-N. The full InChI is InChI=1S/C36H31N5O2/c42-34-32(24-10-5-2-6-11-24)41(22-29(39-34)16-23-8-3-1-4-9-23)21-28-14-13-25-17-26-19-36(20-27(26)18-31(25)38-28)30-12-7-15-37-33(30)40-35(36)43/h1-15,17-18,29,32H,16,19-22H2,(H,39,42)(H,37,40,43)/t29-,32?,36+/m1/s1.
What are the key properties of (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one?
(3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one has a molecular weight of 565.68 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2'-[[(5R)-5-benzyl-3-oxo-2-phenylpiperazin-1-yl]methyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,7'-6,8-dihydrocyclopenta[g]quinoline]-2-one is sourced from PubChem (CID 86766513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).