methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate

C40H42N4O5 — CID 121362908

About methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate

methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate (PubChem CID 121362908) has the molecular formula C40H42N4O5 and a molecular weight of 658.80 g/mol. Its IUPAC name is methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate
• PubChem CID: 121362908
• Molecular Formula: C40H42N4O5
• Molecular Weight: 658.80 g/mol
• Exact Mass: 658.32
• IUPAC Name: methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate
• SMILES: COC(=O)c1cn(-c2cc(OC)c(OCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c2ccccc12
• InChI: InChI=1S/C40H42N4O5/c1-41-17-19-42(20-18-41)25-31-21-29-13-7-8-14-30(29)24-43(31)39(45)33-22-38(49-27-28-11-5-4-6-12-28)37(47-2)23-36(33)44-26-34(40(46)48-3)32-15-9-10-16-35(32)44/h4-16,22-23,26,31H,17-21,24-25,27H2,1-3H3/t31-/m0/s1
• InChIKey: FMCVPKYUAPYOQZ-HKBQPEDESA-N
• XLogP: 5.82
• TPSA: 76.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.80
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate?

The IUPAC name of methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate (CID 121362908) is methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate.

What is the SMILES notation for methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate?

The canonical SMILES for methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate is COC(=O)c1cn(-c2cc(OC)c(OCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CN2CCN(C)CC2)c2ccccc12.

What is the InChIKey of methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate?

The InChIKey is FMCVPKYUAPYOQZ-HKBQPEDESA-N. The full InChI is InChI=1S/C40H42N4O5/c1-41-17-19-42(20-18-41)25-31-21-29-13-7-8-14-30(29)24-43(31)39(45)33-22-38(49-27-28-11-5-4-6-12-28)37(47-2)23-36(33)44-26-34(40(46)48-3)32-15-9-10-16-35(32)44/h4-16,22-23,26,31H,17-21,24-25,27H2,1-3H3/t31-/m0/s1.

What are the key properties of methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate?

methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate has a molecular weight of 658.80 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[5-methoxy-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylmethoxyphenyl]indole-3-carboxylate is sourced from PubChem (CID 121362908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).