4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide

C34H30N6O5S — CID 155429412

IUPAC4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sccc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C34H30N6O5S/c1-39-19-30(38-32(39)33(42)36-22-9-10-29-21(14-22)11-13-46-29)37-31(41)8-5-12-45-28-17-25-24(16-27(28)44-2)34(43)40-23(18-35-25)15-20-6-3-4-7-26(20)40/h3-4,6-7,9-11,13-14,16-19,23H,5,8,12,15H2,1-2H3,(H,36,42)(H,37,41)/t23-/m0/s1
InChIKeySODDYKZUXXZUEL-QHCPKHFHSA-N
MW634.72 g/mol
LogP5.98
Rot. Bonds9

About 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide

4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide (PubChem CID 155429412) has the molecular formula C34H30N6O5S and a molecular weight of 634.72 g/mol. Its IUPAC name is 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide
PubChem CID155429412
Molecular FormulaC34H30N6O5S
Molecular Weight634.72 g/mol
Exact Mass634.20
IUPAC Name4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sccc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C34H30N6O5S/c1-39-19-30(38-32(39)33(42)36-22-9-10-29-21(14-22)11-13-46-29)37-31(41)8-5-12-45-28-17-25-24(16-27(28)44-2)34(43)40-23(18-35-25)15-20-6-3-4-7-26(20)40/h3-4,6-7,9-11,13-14,16-19,23H,5,8,12,15H2,1-2H3,(H,36,42)(H,37,41)/t23-/m0/s1
InChIKeySODDYKZUXXZUEL-QHCPKHFHSA-N
XLogP5.98
TPSA127.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.72
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide (CID 155429412) is 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc4sccc4c3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide?
The InChIKey is SODDYKZUXXZUEL-QHCPKHFHSA-N. The full InChI is InChI=1S/C34H30N6O5S/c1-39-19-30(38-32(39)33(42)36-22-9-10-29-21(14-22)11-13-46-29)37-31(41)8-5-12-45-28-17-25-24(16-27(28)44-2)34(43)40-23(18-35-25)15-20-6-3-4-7-26(20)40/h3-4,6-7,9-11,13-14,16-19,23H,5,8,12,15H2,1-2H3,(H,36,42)(H,37,41)/t23-/m0/s1.
What are the key properties of 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide?
4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide has a molecular weight of 634.72 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(1-benzothiophen-5-yl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155429412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).