4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide

C31H35N5O5 — CID 158240406

IUPAC4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(C)cc3)n1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C31H35N5O5/c1-20-9-11-21(12-10-20)15-25(37)30-34-28(19-35(30)2)33-29(38)8-6-14-41-27-17-24-23(16-26(27)40-3)31(39)36-13-5-4-7-22(36)18-32-24/h9-12,16-19,22H,4-8,13-15H2,1-3H3,(H,33,38)/t22-/m0/s1
InChIKeyCZNRWHHTRCJASI-QFIPXVFZSA-N
MW557.65 g/mol
LogP4.67
Rot. Bonds10

About 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide

4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide (PubChem CID 158240406) has the molecular formula C31H35N5O5 and a molecular weight of 557.65 g/mol. Its IUPAC name is 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide.

Molecular Properties

Compound Name4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide
PubChem CID158240406
Molecular FormulaC31H35N5O5
Molecular Weight557.65 g/mol
Exact Mass557.26
IUPAC Name4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide
SMILESCOc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(C)cc3)n1)N=C[C@@H]1CCCCN1C2=O
InChIInChI=1S/C31H35N5O5/c1-20-9-11-21(12-10-20)15-25(37)30-34-28(19-35(30)2)33-29(38)8-6-14-41-27-17-24-23(16-26(27)40-3)31(39)36-13-5-4-7-22(36)18-32-24/h9-12,16-19,22H,4-8,13-15H2,1-3H3,(H,33,38)/t22-/m0/s1
InChIKeyCZNRWHHTRCJASI-QFIPXVFZSA-N
XLogP4.67
TPSA115.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.65
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide with MolForge

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Related Compounds

1-[4-[4-[2-[4-[4-[[(6aS)-2-methyl-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazol-2-yl]-2-oxoethyl]phenyl]-1-methylpyrrole-2-carbonyl]indole-5-carboxylic acid
CID 167581818
methyl 5-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-benzothiophene-2-carboxylate
CID 126639937
methyl 4-[[4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
CID 121298303
methyl 4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carboxylate
CID 68843365
ethane;(5-methoxycarbonyl-1-methylpyrrol-3-yl) 5-[[4-[4-[(2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-3H-1,3-azaphosphole-2-carboxylate
CID 143434528
4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-[4-(5-methyl-1H-pyrrol-3-yl)phenyl]pyrrole-2-carboxamide
CID 162489081
4-[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methyl-N-[4-(propan-2-ylamino)phenyl]pyrrole-2-carboxamide
CID 170724255
methyl 4-[4-[[4-[4-[(2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl)oxy]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1H-pyrrole-2-carboxylate
CID 167113270
methyl 4-[4-[[4-[4-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 71606245
N-[1-[4-[[4-[[4-[4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]indol-5-yl]-(2-methoxyethoxy)phosphonamidic acid
CID 170261313
methyl 4-[[4-[6-[[(6aR)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]hexanoylamino]-1-methylpyrrole-2-carbonyl]amino]benzoate
CID 126639940
methyl 4-[[5-[4-[[(6aS)-2-methoxy-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-benzofuran-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 154659619

Frequently Asked Questions

What is the IUPAC name of 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide?
The IUPAC name of 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide (CID 158240406) is 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide.
What is the SMILES notation for 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide?
The canonical SMILES for 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide is COc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Cc3ccc(C)cc3)n1)N=C[C@@H]1CCCCN1C2=O.
What is the InChIKey of 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide?
The InChIKey is CZNRWHHTRCJASI-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H35N5O5/c1-20-9-11-21(12-10-20)15-25(37)30-34-28(19-35(30)2)33-29(38)8-6-14-41-27-17-24-23(16-26(27)40-3)31(39)36-13-5-4-7-22(36)18-32-24/h9-12,16-19,22H,4-8,13-15H2,1-3H3,(H,33,38)/t22-/m0/s1.
What are the key properties of 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide?
4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide has a molecular weight of 557.65 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6aS)-2-methoxy-12-oxo-7,8,9,10-tetrahydro-6aH-pyrido[2,1-c][1,4]benzodiazepin-3-yl]oxy]-N-[1-methyl-2-[2-(4-methylphenyl)acetyl]imidazol-4-yl]butanamide is sourced from PubChem (CID 158240406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).