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

C38H41Cl2N5O4 — CID 175347833

About (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 175347833) has the molecular formula C38H41Cl2N5O4 and a molecular weight of 702.68 g/mol. Its IUPAC name is (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• PubChem CID: 175347833
• Molecular Formula: C38H41Cl2N5O4
• Molecular Weight: 702.68 g/mol
• Exact Mass: 701.25
• IUPAC Name: (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one
• SMILES: COc1nc(C2(c3ccc4c(c3)OCCC4NC[C@@H]3CCC(=O)N3)C=CC=C(c3ccccc3Cl)C2Cl)ccc1CNC[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C38H41Cl2N5O4/c1-48-37-23(20-41-21-25-10-14-34(46)43-25)8-13-33(45-37)38(17-4-6-28(36(38)40)27-5-2-3-7-30(27)39)24-9-12-29-31(16-18-49-32(29)19-24)42-22-26-11-15-35(47)44-26/h2-9,12-13,17,19,25-26,31,36,41-42H,10-11,14-16,18,20-22H2,1H3,(H,43,46)(H,44,47)/t25-,26-,31?,36?,38?/m0/s1
• InChIKey: BEQURZICDVIPRF-PKNBCIHTSA-N
• XLogP: 5.35
• TPSA: 113.61 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	702.68
LogP ≤ 5	5.35
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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one (CID 175347833) is (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is COc1nc(C2(c3ccc4c(c3)OCCC4NC[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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one?

The InChIKey is BEQURZICDVIPRF-PKNBCIHTSA-N. The full InChI is InChI=1S/C38H41Cl2N5O4/c1-48-37-23(20-41-21-25-10-14-34(46)43-25)8-13-33(45-37)38(17-4-6-28(36(38)40)27-5-2-3-7-30(27)39)24-9-12-29-31(16-18-49-32(29)19-24)42-22-26-11-15-35(47)44-26/h2-9,12-13,17,19,25-26,31,36,41-42H,10-11,14-16,18,20-22H2,1H3,(H,43,46)(H,44,47)/t25-,26-,31?,36?,38?/m0/s1.

What are the key properties of (5S)-5-[[[6-[6-chloro-5-(2-chlorophenyl)-1-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 702.68 g/mol, XLogP of 5.35, 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-[4-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-3,4-dihydro-2H-chromen-7-yl]cyclohexa-2,4-dien-1-yl]-2-methoxy-3-pyridinyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 175347833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).