8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

C40H43ClN6O4 — CID 168723385

About 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one

8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 168723385) has the molecular formula C40H43ClN6O4 and a molecular weight of 707.28 g/mol. Its IUPAC name is 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 168723385
• Molecular Formula: C40H43ClN6O4
• Molecular Weight: 707.28 g/mol
• Exact Mass: 706.30
• IUPAC Name: 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: COC1(c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)C=CC=C(c2cccc(-c3ccn4c(=O)c(CNC[C@H]5CCC(=O)N5)cnc4c3)c2C)C1Cl
• InChI: InChI=1S/C40H43ClN6O4/c1-25-32(27-16-18-47-35(19-27)44-22-28(39(47)50)21-43-24-31-13-15-37(49)46-31)5-3-6-33(25)34-7-4-17-40(51-2,38(34)41)29-10-8-26(9-11-29)20-42-23-30-12-14-36(48)45-30/h3-11,16-19,22,30-31,38,42-43H,12-15,20-21,23-24H2,1-2H3,(H,45,48)(H,46,49)/t30-,31+,38?,40?/m0/s1
• InChIKey: ZTODMPBWKSYBMK-GCAZAMEASA-N
• XLogP: 4.51
• TPSA: 125.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.28
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 168723385) is 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is COC1(c2ccc(CNC[C@@H]3CCC(=O)N3)cc2)C=CC=C(c2cccc(-c3ccn4c(=O)c(CNC[C@H]5CCC(=O)N5)cnc4c3)c2C)C1Cl.

What is the InChIKey of 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is ZTODMPBWKSYBMK-GCAZAMEASA-N. The full InChI is InChI=1S/C40H43ClN6O4/c1-25-32(27-16-18-47-35(19-27)44-22-28(39(47)50)21-43-24-31-13-15-37(49)46-31)5-3-6-33(25)34-7-4-17-40(51-2,38(34)41)29-10-8-26(9-11-29)20-42-23-30-12-14-36(48)45-30/h3-11,16-19,22,30-31,38,42-43H,12-15,20-21,23-24H2,1-2H3,(H,45,48)(H,46,49)/t30-,31+,38?,40?/m0/s1.

What are the key properties of 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one?

8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 707.28 g/mol, XLogP of 4.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[6-chloro-5-methoxy-5-[4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]cyclohexa-1,3-dien-1-yl]-2-methylphenyl]-3-[[[(2R)-5-oxopyrrolidin-2-yl]methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 168723385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).