N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide

C38H40N4O6 — CID 130382915

About N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide (PubChem CID 130382915) has the molecular formula C38H40N4O6 and a molecular weight of 648.76 g/mol. Its IUPAC name is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide
• PubChem CID: 130382915
• Molecular Formula: C38H40N4O6
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.29
• IUPAC Name: N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide
• SMILES: [H]/N=C1\C=CC=C\C1=C\C(=C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1
• InChI: InChI=1S/C38H40N4O6/c1-24(18-27-8-6-7-9-31(27)39)37(43)41-32-22-36(48-5)35(47-4)21-30(32)38(44)40-29-12-10-25(11-13-29)14-16-42-17-15-26-19-33(45-2)34(46-3)20-28(26)23-42/h6-13,18-22,39H,1,14-17,23H2,2-5H3,(H,40,44)(H,41,43)/b27-18-,39-31+
• InChIKey: ZUNILGCDGDPVMF-BCPVPNITSA-N
• XLogP: 6.14
• TPSA: 122.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide?

The IUPAC name of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide (CID 130382915) is N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide.

What is the SMILES notation for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide?

The canonical SMILES for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide is [H]/N=C1\C=CC=C\C1=C\C(=C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)Nc1ccc(CCN2CCc3cc(OC)c(OC)cc3C2)cc1.

What is the InChIKey of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide?

The InChIKey is ZUNILGCDGDPVMF-BCPVPNITSA-N. The full InChI is InChI=1S/C38H40N4O6/c1-24(18-27-8-6-7-9-31(27)39)37(43)41-32-22-36(48-5)35(47-4)21-30(32)38(44)40-29-12-10-25(11-13-29)14-16-42-17-15-26-19-33(45-2)34(46-3)20-28(26)23-42/h6-13,18-22,39H,1,14-17,23H2,2-5H3,(H,40,44)(H,41,43)/b27-18-,39-31+.

What are the key properties of N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide?

N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide has a molecular weight of 648.76 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-2-[2-[(Z)-(6-iminocyclohexa-2,4-dien-1-ylidene)methyl]prop-2-enoylamino]-4,5-dimethoxybenzamide is sourced from PubChem (CID 130382915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).