3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C40H39N3O4 — CID 168969631

About 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 168969631) has the molecular formula C40H39N3O4 and a molecular weight of 625.77 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 168969631
• Molecular Formula: C40H39N3O4
• Molecular Weight: 625.77 g/mol
• Exact Mass: 625.29
• IUPAC Name: 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: COc1cccc(CN(C(=O)c2cc(-c3ccccc3C(=O)N3CCc4ccccc4C3)n3c2CCCC3)c2ccc(O)cc2)c1C
• InChI: InChI=1S/C40H39N3O4/c1-27-29(12-9-16-38(27)47-2)26-43(31-17-19-32(44)20-18-31)40(46)35-24-37(42-22-8-7-15-36(35)42)33-13-5-6-14-34(33)39(45)41-23-21-28-10-3-4-11-30(28)25-41/h3-6,9-14,16-20,24,44H,7-8,15,21-23,25-26H2,1-2H3
• InChIKey: VJMRPIUPONQKSC-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.77
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 168969631) is 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is COc1cccc(CN(C(=O)c2cc(-c3ccccc3C(=O)N3CCc4ccccc4C3)n3c2CCCC3)c2ccc(O)cc2)c1C.

What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

The InChIKey is VJMRPIUPONQKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N3O4/c1-27-29(12-9-16-38(27)47-2)26-43(31-17-19-32(44)20-18-31)40(46)35-24-37(42-22-8-7-15-36(35)42)33-13-5-6-14-34(33)39(45)41-23-21-28-10-3-4-11-30(28)25-41/h3-6,9-14,16-20,24,44H,7-8,15,21-23,25-26H2,1-2H3.

What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?

3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-N-(4-hydroxyphenyl)-N-[(3-methoxy-2-methylphenyl)methyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 168969631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).