N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C36H37N3O5 — CID 90645679

About N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 90645679) has the molecular formula C36H37N3O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

• Compound Name: N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• PubChem CID: 90645679
• Molecular Formula: C36H37N3O5
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.27
• IUPAC Name: N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: CCCCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2CCc4ccccc4C2)OCO3)n2c1CCCC2)c1ccc(O)cc1
• InChI: InChI=1S/C36H37N3O5/c1-2-3-16-38(26-11-13-27(40)14-12-26)36(42)30-19-32(39-17-7-6-10-31(30)39)28-20-33-34(44-23-43-33)21-29(28)35(41)37-18-15-24-8-4-5-9-25(24)22-37/h4-5,8-9,11-14,19-21,40H,2-3,6-7,10,15-18,22-23H2,1H3
• InChIKey: WGCXBCCWWQCQKW-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 90645679) is N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

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

The canonical SMILES for N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is CCCCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2CCc4ccccc4C2)OCO3)n2c1CCCC2)c1ccc(O)cc1.

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

The InChIKey is WGCXBCCWWQCQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O5/c1-2-3-16-38(26-11-13-27(40)14-12-26)36(42)30-19-32(39-17-7-6-10-31(30)39)28-20-33-34(44-23-43-33)21-29(28)35(41)37-18-15-24-8-4-5-9-25(24)22-37/h4-5,8-9,11-14,19-21,40H,2-3,6-7,10,15-18,22-23H2,1H3.

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

N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-3-[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1,3-benzodioxol-5-yl]-N-(4-hydroxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 90645679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).