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

C39H43Cl2N5O4 — CID 175347593

About (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175347593) has the molecular formula C39H43Cl2N5O4 and a molecular weight of 716.71 g/mol. Its IUPAC name is (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175347593
• Molecular Formula: C39H43Cl2N5O4
• Molecular Weight: 716.71 g/mol
• Exact Mass: 715.27
• IUPAC Name: (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1cc(C2(c3ccc(CNC[C@@H]4CCC(=O)N4)c(OC)n3)C=CC=C(c3ccccc3Cl)C2Cl)cc2c1CCN(C[C@@H]1CCC(=O)N1)C2
• InChI: InChI=1S/C39H43Cl2N5O4/c1-49-33-19-26(18-25-22-46(17-15-29(25)33)23-28-11-14-36(48)44-28)39(16-5-7-31(37(39)41)30-6-3-4-8-32(30)40)34-12-9-24(38(45-34)50-2)20-42-21-27-10-13-35(47)43-27/h3-9,12,16,18-19,27-28,37,42H,10-11,13-15,17,20-23H2,1-2H3,(H,43,47)(H,44,48)/t27-,28-,37?,39?/m0/s1
• InChIKey: LXWWGOUNFMIHTQ-OHUGHMGXSA-N
• XLogP: 5.30
• TPSA: 104.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.71
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175347593) is (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(C2(c3ccc(CNC[C@@H]4CCC(=O)N4)c(OC)n3)C=CC=C(c3ccccc3Cl)C2Cl)cc2c1CCN(C[C@@H]1CCC(=O)N1)C2.

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

The InChIKey is LXWWGOUNFMIHTQ-OHUGHMGXSA-N. The full InChI is InChI=1S/C39H43Cl2N5O4/c1-49-33-19-26(18-25-22-46(17-15-29(25)33)23-28-11-14-36(48)44-28)39(16-5-7-31(37(39)41)30-6-3-4-8-32(30)40)34-12-9-24(38(45-34)50-2)20-42-21-27-10-13-35(47)43-27/h3-9,12,16,18-19,27-28,37,42H,10-11,13-15,17,20-23H2,1-2H3,(H,43,47)(H,44,48)/t27-,28-,37?,39?/m0/s1.

What are the key properties of (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 716.71 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 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-[5-methoxy-2-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-3,4-dihydro-1H-isoquinolin-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175347593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).