3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H31N3O4 — CID 143579156

About 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 143579156) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 143579156
• Molecular Formula: C29H31N3O4
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.23
• IUPAC Name: 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: C=C/C=C\c1c[nH]cc1C1C(C(=O)Nc2cc(C)ccc2OC)c2ccccc2C(=O)N1CCOC
• InChI: InChI=1S/C29H31N3O4/c1-5-6-9-20-17-30-18-23(20)27-26(28(33)31-24-16-19(2)12-13-25(24)36-4)21-10-7-8-11-22(21)29(34)32(27)14-15-35-3/h5-13,16-18,26-27,30H,1,14-15H2,2-4H3,(H,31,33)/b9-6-
• InChIKey: ZFEJXCFNZVWZFI-TWGQIWQCSA-N
• XLogP: 5.10
• TPSA: 83.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 143579156) is 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is C=C/C=C\c1c[nH]cc1C1C(C(=O)Nc2cc(C)ccc2OC)c2ccccc2C(=O)N1CCOC.

What is the InChIKey of 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is ZFEJXCFNZVWZFI-TWGQIWQCSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-5-6-9-20-17-30-18-23(20)27-26(28(33)31-24-16-19(2)12-13-25(24)36-4)21-10-7-8-11-22(21)29(34)32(27)14-15-35-3/h5-13,16-18,26-27,30H,1,14-15H2,2-4H3,(H,31,33)/b9-6-.

What are the key properties of 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 5.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(1Z)-buta-1,3-dienyl]-1H-pyrrol-3-yl]-2-(2-methoxyethyl)-N-(2-methoxy-5-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 143579156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).