8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C31H34N6O2 — CID 170106673

IUPAC8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cc(C)nc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)cc2C)c1
InChIInChI=1S/C31H34N6O2/c1-17-13-19(3)33-25(14-17)35-30(39)23-9-7-21(15-18(23)2)27-26(28(32)38)29-34-24-10-8-22(31(4,5)6)16-20(24)11-12-37(29)36-27/h7-10,13-16,34H,11-12H2,1-6H3,(H2,32,38)(H,33,35,39)
InChIKeyVQZKAIILBKNKPQ-UHFFFAOYSA-N
MW522.65 g/mol
LogP5.82
Rot. Bonds4

About 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 170106673) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID170106673
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1cc(C)nc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)cc2C)c1
InChIInChI=1S/C31H34N6O2/c1-17-13-19(3)33-25(14-17)35-30(39)23-9-7-21(15-18(23)2)27-26(28(32)38)29-34-24-10-8-22(31(4,5)6)16-20(24)11-12-37(29)36-27/h7-10,13-16,34H,11-12H2,1-6H3,(H2,32,38)(H,33,35,39)
InChIKeyVQZKAIILBKNKPQ-UHFFFAOYSA-N
XLogP5.82
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-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 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 170106673) is 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1cc(C)nc(NC(=O)c2ccc(-c3nn4c(c3C(N)=O)Nc3ccc(C(C)(C)C)cc3CC4)cc2C)c1.
What is the InChIKey of 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is VQZKAIILBKNKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-17-13-19(3)33-25(14-17)35-30(39)23-9-7-21(15-18(23)2)27-26(28(32)38)29-34-24-10-8-22(31(4,5)6)16-20(24)11-12-37(29)36-27/h7-10,13-16,34H,11-12H2,1-6H3,(H2,32,38)(H,33,35,39).
What are the key properties of 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 5.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-2-[4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 170106673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).