N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C30H32ClN3O4 — CID 143539934

About N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143539934) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 143539934
• Molecular Formula: C30H32ClN3O4
• Molecular Weight: 534.06 g/mol
• Exact Mass: 533.21
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC/C=C\C=C/c1cc(C2C(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3C(=O)N2C)cn1C
• InChI: InChI=1S/C30H32ClN3O4/c1-6-7-8-9-12-20-15-19(18-33(20)2)28-27(21-13-10-11-14-22(21)30(36)34(28)3)29(35)32-24-16-23(31)25(37-4)17-26(24)38-5/h7-18,27-28H,6H2,1-5H3,(H,32,35)/b8-7-,12-9-
• InChIKey: LLEFGSOJRFHWBX-JNWHFCKMSA-N
• XLogP: 6.22
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.06
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 143539934) is N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC/C=C\C=C/c1cc(C2C(C(=O)Nc3cc(Cl)c(OC)cc3OC)c3ccccc3C(=O)N2C)cn1C.

What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is LLEFGSOJRFHWBX-JNWHFCKMSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-6-7-8-9-12-20-15-19(18-33(20)2)28-27(21-13-10-11-14-22(21)30(36)34(28)3)29(35)32-24-16-23(31)25(37-4)17-26(24)38-5/h7-18,27-28H,6H2,1-5H3,(H,32,35)/b8-7-,12-9-.

What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 534.06 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-3-[5-[(1Z,3Z)-hexa-1,3-dienyl]-1-methylpyrrol-3-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143539934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).