tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate

C26H33N3O5 — CID 68713465

About tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate

tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate (PubChem CID 68713465) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate
• PubChem CID: 68713465
• Molecular Formula: C26H33N3O5
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.24
• IUPAC Name: tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate
• SMILES: Cc1c(NC(=O)C2c3ccccc3CCN2C(=O)C(C)(C)C)ccc(=O)n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H33N3O5/c1-16-19(12-13-20(30)29(16)24(33)34-26(5,6)7)27-22(31)21-18-11-9-8-10-17(18)14-15-28(21)23(32)25(2,3)4/h8-13,21H,14-15H2,1-7H3,(H,27,31)
• InChIKey: INKQXOAWWJFQOK-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate (CID 68713465) is tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate is Cc1c(NC(=O)C2c3ccccc3CCN2C(=O)C(C)(C)C)ccc(=O)n1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate?

The InChIKey is INKQXOAWWJFQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-16-19(12-13-20(30)29(16)24(33)34-26(5,6)7)27-22(31)21-18-11-9-8-10-17(18)14-15-28(21)23(32)25(2,3)4/h8-13,21H,14-15H2,1-7H3,(H,27,31).

What are the key properties of tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate?

tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-(2,2-dimethylpropanoyl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]-2-methyl-6-oxopyridine-1-carboxylate is sourced from PubChem (CID 68713465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).