Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C₃₂H₃₀N₆O₄ — CID 58026557

About Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 58026557) has the molecular formula C₃₂H₃₀N₆O₄ and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 58026557
• Molecular Formula: C₃₂H₃₀N₆O₄
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.23
• IUPAC Name: tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2cc(NC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)ccc2C1
• InChI: InChI=1S/C32H30N6O4/c1-32(2,3)42-31(41)38-14-13-20-15-23(12-11-22(20)18-38)34-28(39)24-9-6-10-25-27(24)36-30(35-25)37-29(40)26-16-19-7-4-5-8-21(19)17-33-26/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,39)(H2,35,36,37,40)
• InChIKey: UYWNNCWGEMFEML-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 129.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 58026557) is tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(NC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)ccc2C1.

What is the InChIKey of Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is UYWNNCWGEMFEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6O4/c1-32(2,3)42-31(41)38-14-13-20-15-23(12-11-22(20)18-38)34-28(39)24-9-6-10-25-27(24)36-30(35-25)37-29(40)26-16-19-7-4-5-8-21(19)17-33-26/h4-12,15-17H,13-14,18H2,1-3H3,(H,34,39)(H2,35,36,37,40).

What are the key properties of Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 562.63 g/mol, XLogP of 5.91, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 58026557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58026557 — identifiers, structure, computed properties (public domain)

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