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

C32H31N7O5 — CID 155429461

IUPAC4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N)cc3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C32H31N7O5/c1-38-18-28(37-30(38)31(41)35-21-11-9-20(33)10-12-21)36-29(40)8-5-13-44-27-16-24-23(15-26(27)43-2)32(42)39-22(17-34-24)14-19-6-3-4-7-25(19)39/h3-4,6-7,9-12,15-18,22H,5,8,13-14,33H2,1-2H3,(H,35,41)(H,36,40)/t22-/m0/s1
InChIKeyMRRXLSVUUBZDNJ-QFIPXVFZSA-N
MW593.64 g/mol
LogP4.35
Rot. Bonds9

About 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-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-(4-aminophenyl)-1-methylimidazole-2-carboxamide (PubChem CID 155429461) has the molecular formula C32H31N7O5 and a molecular weight of 593.64 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-(4-aminophenyl)-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-(4-aminophenyl)-1-methylimidazole-2-carboxamide
PubChem CID155429461
Molecular FormulaC32H31N7O5
Molecular Weight593.64 g/mol
Exact Mass593.24
IUPAC Name4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-1-methylimidazole-2-carboxamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N)cc3)n1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C32H31N7O5/c1-38-18-28(37-30(38)31(41)35-21-11-9-20(33)10-12-21)36-29(40)8-5-13-44-27-16-24-23(15-26(27)43-2)32(42)39-22(17-34-24)14-19-6-3-4-7-25(19)39/h3-4,6-7,9-12,15-18,22H,5,8,13-14,33H2,1-2H3,(H,35,41)(H,36,40)/t22-/m0/s1
InChIKeyMRRXLSVUUBZDNJ-QFIPXVFZSA-N
XLogP4.35
TPSA153.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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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-(4-aminophenyl)-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-(4-aminophenyl)-1-methylimidazole-2-carboxamide (CID 155429461) is 4-[4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]butanoylamino]-N-(4-aminophenyl)-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-(4-aminophenyl)-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-(4-aminophenyl)-1-methylimidazole-2-carboxamide is COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N)cc3)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-(4-aminophenyl)-1-methylimidazole-2-carboxamide?
The InChIKey is MRRXLSVUUBZDNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H31N7O5/c1-38-18-28(37-30(38)31(41)35-21-11-9-20(33)10-12-21)36-29(40)8-5-13-44-27-16-24-23(15-26(27)43-2)32(42)39-22(17-34-24)14-19-6-3-4-7-25(19)39/h3-4,6-7,9-12,15-18,22H,5,8,13-14,33H2,1-2H3,(H,35,41)(H,36,40)/t22-/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-(4-aminophenyl)-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-(4-aminophenyl)-1-methylimidazole-2-carboxamide has a molecular weight of 593.64 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 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-(4-aminophenyl)-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155429461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).