4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide

C32H37N7O5 — CID 121298305

IUPAC4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide
SMILESCc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N4CCOCC4)cc3)n1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C32H37N7O5/c1-21-17-25-26(33-19-24-5-3-11-39(24)32(25)42)18-27(21)44-14-4-6-29(40)35-28-20-37(2)30(36-28)31(41)34-22-7-9-23(10-8-22)38-12-15-43-16-13-38/h7-10,17-20,24H,3-6,11-16H2,1-2H3,(H,34,41)(H,35,40)/t24-/m0/s1
InChIKeyCMBMQJZFKYXIMR-DEOSSOPVSA-N
MW599.69 g/mol
LogP3.94
Rot. Bonds9

About 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide

4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide (PubChem CID 121298305) has the molecular formula C32H37N7O5 and a molecular weight of 599.69 g/mol. Its IUPAC name is 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide
PubChem CID121298305
Molecular FormulaC32H37N7O5
Molecular Weight599.69 g/mol
Exact Mass599.29
IUPAC Name4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide
SMILESCc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N4CCOCC4)cc3)n1)N=C[C@@H]1CCCN1C2=O
InChIInChI=1S/C32H37N7O5/c1-21-17-25-26(33-19-24-5-3-11-39(24)32(25)42)18-27(21)44-14-4-6-29(40)35-28-20-37(2)30(36-28)31(41)34-22-7-9-23(10-8-22)38-12-15-43-16-13-38/h7-10,17-20,24H,3-6,11-16H2,1-2H3,(H,34,41)(H,35,40)/t24-/m0/s1
InChIKeyCMBMQJZFKYXIMR-DEOSSOPVSA-N
XLogP3.94
TPSA130.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.69
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide?
The IUPAC name of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide (CID 121298305) is 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide.
What is the SMILES notation for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide?
The canonical SMILES for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide is Cc1cc2c(cc1OCCCC(=O)Nc1cn(C)c(C(=O)Nc3ccc(N4CCOCC4)cc3)n1)N=C[C@@H]1CCCN1C2=O.
What is the InChIKey of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide?
The InChIKey is CMBMQJZFKYXIMR-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H37N7O5/c1-21-17-25-26(33-19-24-5-3-11-39(24)32(25)42)18-27(21)44-14-4-6-29(40)35-28-20-37(2)30(36-28)31(41)34-22-7-9-23(10-8-22)38-12-15-43-16-13-38/h7-10,17-20,24H,3-6,11-16H2,1-2H3,(H,34,41)(H,35,40)/t24-/m0/s1.
What are the key properties of 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide?
4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide has a molecular weight of 599.69 g/mol, XLogP of 3.94, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(6aS)-2-methyl-11-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]-1-methyl-N-(4-morpholin-4-ylphenyl)imidazole-2-carboxamide is sourced from PubChem (CID 121298305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).