(5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

C38H42Cl2N6O3 — CID 175347435

About (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one

(5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175347435) has the molecular formula C38H42Cl2N6O3 and a molecular weight of 701.70 g/mol. Its IUPAC name is (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175347435
• Molecular Formula: C38H42Cl2N6O3
• Molecular Weight: 701.70 g/mol
• Exact Mass: 700.27
• IUPAC Name: (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(C2(c3cnc4c(c3)CCC[C@H]4NC[C@@H]3CCC(=O)N3)C=CC=C(c3ccccc3Cl)C2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H42Cl2N6O3/c1-49-37-24(19-41-21-26-12-15-33(47)44-26)11-14-32(46-37)38(17-5-8-29(36(38)40)28-7-2-3-9-30(28)39)25-18-23-6-4-10-31(35(23)43-20-25)42-22-27-13-16-34(48)45-27/h2-3,5,7-9,11,14,17-18,20,26-27,31,36,41-42H,4,6,10,12-13,15-16,19,21-22H2,1H3,(H,44,47)(H,45,48)/t26-,27-,31+,36?,38?/m0/s1
• InChIKey: YOZWSOAAGKOTPK-XOQVHNRZSA-N
• XLogP: 5.30
• TPSA: 117.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.70
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175347435) is (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(C2(c3cnc4c(c3)CCC[C@H]4NC[C@@H]3CCC(=O)N3)C=CC=C(c3ccccc3Cl)C2Cl)ccc1CNC[C@@H]1CCC(=O)N1.

What is the InChIKey of (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is YOZWSOAAGKOTPK-XOQVHNRZSA-N. The full InChI is InChI=1S/C38H42Cl2N6O3/c1-49-37-24(19-41-21-26-12-15-33(47)44-26)11-14-32(46-37)38(17-5-8-29(36(38)40)28-7-2-3-9-30(28)39)25-18-23-6-4-10-31(35(23)43-20-25)42-22-27-13-16-34(48)45-27/h2-3,5,7-9,11,14,17-18,20,26-27,31,36,41-42H,4,6,10,12-13,15-16,19,21-22H2,1H3,(H,44,47)(H,45,48)/t26-,27-,31+,36?,38?/m0/s1.

What are the key properties of (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

(5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 701.70 g/mol, XLogP of 5.30, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[(8R)-8-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-5,6,7,8-tetrahydroquinolin-3-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175347435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).