2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C33H37N7O3 — CID 170553224

IUPAC2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1cc(C)ccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCNCC4)cc2CC3)cc1C
InChIInChI=1S/C33H37N7O3/c1-20-4-8-26(28(16-20)43-3)33(42)36-19-24-6-5-23(17-21(24)2)30-29(31(34)41)32-37-27-9-7-25(39-14-11-35-12-15-39)18-22(27)10-13-40(32)38-30/h4-9,16-18,35,37H,10-15,19H2,1-3H3,(H2,34,41)(H,36,42)
InChIKeyVPQSKYYGTKYTLU-UHFFFAOYSA-N
MW579.71 g/mol
LogP3.91
Rot. Bonds7

About 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 170553224) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID170553224
Molecular FormulaC33H37N7O3
Molecular Weight579.71 g/mol
Exact Mass579.30
IUPAC Name2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCOc1cc(C)ccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCNCC4)cc2CC3)cc1C
InChIInChI=1S/C33H37N7O3/c1-20-4-8-26(28(16-20)43-3)33(42)36-19-24-6-5-23(17-21(24)2)30-29(31(34)41)32-37-27-9-7-25(39-14-11-35-12-15-39)18-22(27)10-13-40(32)38-30/h4-9,16-18,35,37H,10-15,19H2,1-3H3,(H2,34,41)(H,36,42)
InChIKeyVPQSKYYGTKYTLU-UHFFFAOYSA-N
XLogP3.91
TPSA126.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.71
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-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 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 170553224) is 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1cc(C)ccc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(N4CCNCC4)cc2CC3)cc1C.
What is the InChIKey of 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is VPQSKYYGTKYTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-20-4-8-26(28(16-20)43-3)33(42)36-19-24-6-5-23(17-21(24)2)30-29(31(34)41)32-37-27-9-7-25(39-14-11-35-12-15-39)18-22(27)10-13-40(32)38-30/h4-9,16-18,35,37H,10-15,19H2,1-3H3,(H2,34,41)(H,36,42).
What are the key properties of 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 579.71 g/mol, XLogP of 3.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2-methoxy-4-methylbenzoyl)amino]methyl]-3-methylphenyl]-8-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 170553224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).