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

C32H30N6O4 — CID 58026557

IUPACtert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)ccc2C1
InChIInChI=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)
InChIKeyUYWNNCWGEMFEML-UHFFFAOYSA-N
MW562.63 g/mol
LogP5.91
Rot. Bonds4

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 Nametert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID58026557
Molecular FormulaC32H30N6O4
Molecular Weight562.63 g/mol
Exact Mass562.23
IUPAC Nametert-butyl 6-[[2-(isoquinoline-3-carbonylamino)-1H-benzimidazole-4-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NC(=O)c3cccc4[nH]c(NC(=O)c5cc6ccccc6cn5)nc34)ccc2C1
InChIInChI=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)
InChIKeyUYWNNCWGEMFEML-UHFFFAOYSA-N
XLogP5.91
TPSA129.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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).