tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate

C36H40N8O4 — CID 167151859

About tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate

tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate (PubChem CID 167151859) has the molecular formula C36H40N8O4 and a molecular weight of 648.77 g/mol. Its IUPAC name is tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate
• PubChem CID: 167151859
• Molecular Formula: C36H40N8O4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.32
• IUPAC Name: tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate
• SMILES: COc1ncccc1C(=O)NCc1ccc(-c2nn3c(c2C#N)Nc2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc2CC3)cc1C
• InChI: InChI=1S/C36H40N8O4/c1-23-19-25(8-9-26(23)22-39-33(45)28-7-6-13-38-34(28)47-5)31-29(21-37)32-40-30-11-10-27(20-24(30)12-14-44(32)41-31)42-15-17-43(18-16-42)35(46)48-36(2,3)4/h6-11,13,19-20,40H,12,14-18,22H2,1-5H3,(H,39,45)
• InChIKey: FZJBYTFXGHLIMS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 137.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate (CID 167151859) is tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate is COc1ncccc1C(=O)NCc1ccc(-c2nn3c(c2C#N)Nc2ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc2CC3)cc1C.

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

The InChIKey is FZJBYTFXGHLIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O4/c1-23-19-25(8-9-26(23)22-39-33(45)28-7-6-13-38-34(28)47-5)31-29(21-37)32-40-30-11-10-27(20-24(30)12-14-44(32)41-31)42-15-17-43(18-16-42)35(46)48-36(2,3)4/h6-11,13,19-20,40H,12,14-18,22H2,1-5H3,(H,39,45).

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

tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate has a molecular weight of 648.77 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-cyano-2-[4-[[(2-methoxypyridine-3-carbonyl)amino]methyl]-3-methylphenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167151859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).