2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C29H39N3O3 — CID 87545220

About 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 87545220) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

• Compound Name: 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• PubChem CID: 87545220
• Molecular Formula: C29H39N3O3
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.30
• IUPAC Name: 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide
• SMILES: Cc1cc(NC(=O)C2c3cc(N4CCCC4)ccc3CCN2C(=O)CC(C)(C)C)c(C)c(C)c1O
• InChI: InChI=1S/C29H39N3O3/c1-18-15-24(19(2)20(3)27(18)34)30-28(35)26-23-16-22(31-12-7-8-13-31)10-9-21(23)11-14-32(26)25(33)17-29(4,5)6/h9-10,15-16,26,34H,7-8,11-14,17H2,1-6H3,(H,30,35)
• InChIKey: ATTDPZOQZNKZBG-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The IUPAC name of 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 87545220) is 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

What is the SMILES notation for 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The canonical SMILES for 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is Cc1cc(NC(=O)C2c3cc(N4CCCC4)ccc3CCN2C(=O)CC(C)(C)C)c(C)c(C)c1O.

What is the InChIKey of 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

The InChIKey is ATTDPZOQZNKZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-18-15-24(19(2)20(3)27(18)34)30-28(35)26-23-16-22(31-12-7-8-13-31)10-9-21(23)11-14-32(26)25(33)17-29(4,5)6/h9-10,15-16,26,34H,7-8,11-14,17H2,1-6H3,(H,30,35).

What are the key properties of 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide?

2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 477.65 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethylbutanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-7-pyrrolidin-1-yl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 87545220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).