ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene

C32H43N3O3 — CID 143540064

About ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene

ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene (PubChem CID 143540064) has the molecular formula C32H43N3O3 and a molecular weight of 517.71 g/mol. Its IUPAC name is ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene.

Molecular Properties

• Compound Name: ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene
• PubChem CID: 143540064
• Molecular Formula: C32H43N3O3
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.33
• IUPAC Name: ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene
• SMILES: C=CC.CC.CCc1c(C)c(C2C(C(=O)NCc3ccc(OC)cc3)c3ccccc3C(=O)N2C)cn1C
• InChI: InChI=1S/C27H31N3O3.C3H6.C2H6/c1-6-23-17(2)22(16-29(23)3)25-24(20-9-7-8-10-21(20)27(32)30(25)4)26(31)28-15-18-11-13-19(33-5)14-12-18;1-3-2;1-2/h7-14,16,24-25H,6,15H2,1-5H3,(H,28,31);3H,1H2,2H3;1-2H3
• InChIKey: JARDQQFPRMYIOT-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene?

The IUPAC name of ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene (CID 143540064) is ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene.

What is the SMILES notation for ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene?

The canonical SMILES for ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene is C=CC.CC.CCc1c(C)c(C2C(C(=O)NCc3ccc(OC)cc3)c3ccccc3C(=O)N2C)cn1C.

What is the InChIKey of ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene?

The InChIKey is JARDQQFPRMYIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.C3H6.C2H6/c1-6-23-17(2)22(16-29(23)3)25-24(20-9-7-8-10-21(20)27(32)30(25)4)26(31)28-15-18-11-13-19(33-5)14-12-18;1-3-2;1-2/h7-14,16,24-25H,6,15H2,1-5H3,(H,28,31);3H,1H2,2H3;1-2H3.

What are the key properties of ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene?

ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene has a molecular weight of 517.71 g/mol, XLogP of 6.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-(5-ethyl-1,4-dimethylpyrrol-3-yl)-N-[(4-methoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide;prop-1-ene is sourced from PubChem (CID 143540064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).