(3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C29H41N3O3 — CID 11855374

About (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 11855374) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 11855374
• Molecular Formula: C29H41N3O3
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.31
• IUPAC Name: (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CCCN(C)c1ccc2c(c1)CN(C(=O)C(C)(C)C)[C@H](C(=O)N(C)c1cc(C)c(O)c(C)c1C)C2
• InChI: InChI=1S/C29H41N3O3/c1-10-13-30(8)23-12-11-21-16-25(32(17-22(21)15-23)28(35)29(5,6)7)27(34)31(9)24-14-18(2)26(33)20(4)19(24)3/h11-12,14-15,25,33H,10,13,16-17H2,1-9H3/t25-/m0/s1
• InChIKey: PIVSYUKPZABLIH-VWLOTQADSA-N
• XLogP: 5.13
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 11855374) is (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCN(C)c1ccc2c(c1)CN(C(=O)C(C)(C)C)[C@H](C(=O)N(C)c1cc(C)c(O)c(C)c1C)C2.

What is the InChIKey of (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is PIVSYUKPZABLIH-VWLOTQADSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-10-13-30(8)23-12-11-21-16-25(32(17-22(21)15-23)28(35)29(5,6)7)27(34)31(9)24-14-18(2)26(33)20(4)19(24)3/h11-12,14-15,25,33H,10,13,16-17H2,1-9H3/t25-/m0/s1.

What are the key properties of (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 479.67 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(2,2-dimethylpropanoyl)-N-(4-hydroxy-2,3,5-trimethylphenyl)-N-methyl-7-[methyl(propyl)amino]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 11855374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).