8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C31H34N6O3 — CID 174303993

About 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 174303993) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• PubChem CID: 174303993
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
• SMILES: COc1cccnc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1C
• InChI: InChI=1S/C31H34N6O3/c1-18-15-20(8-9-21(18)17-34-30(39)27-24(40-5)7-6-13-33-27)26-25(28(32)38)29-35-23-11-10-22(31(2,3)4)16-19(23)12-14-37(29)36-26/h6-11,13,15-16,35H,12,14,17H2,1-5H3,(H2,32,38)(H,34,39)
• InChIKey: AROKMMXMPAJWTO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 124.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The IUPAC name of 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 174303993) is 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-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-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The canonical SMILES for 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is COc1cccnc1C(=O)NCc1ccc(-c2nn3c(c2C(N)=O)Nc2ccc(C(C)(C)C)cc2CC3)cc1C.

What is the InChIKey of 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

The InChIKey is AROKMMXMPAJWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-18-15-20(8-9-21(18)17-34-30(39)27-24(40-5)7-6-13-33-27)26-25(28(32)38)29-35-23-11-10-22(31(2,3)4)16-19(23)12-14-37(29)36-26/h6-11,13,15-16,35H,12,14,17H2,1-5H3,(H2,32,38)(H,34,39).

What are the key properties of 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?

8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-2-[4-[[(3-methoxypyridine-2-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 174303993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).