benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate

C37H41N7O4 — CID 170553225

About benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate

benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate (PubChem CID 170553225) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate
• PubChem CID: 170553225
• Molecular Formula: C37H41N7O4
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.32
• IUPAC Name: benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate
• SMILES: Cc1cc(-c2nn3c(c2C#N)Nc2ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc2CC3)ccc1CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H41N7O4/c1-25-20-28(10-11-29(25)23-39-35(45)48-37(2,3)4)33-31(22-38)34-40-32-13-12-30(21-27(32)14-15-44(34)41-33)42-16-18-43(19-17-42)36(46)47-24-26-8-6-5-7-9-26/h5-13,20-21,40H,14-19,23-24H2,1-4H3,(H,39,45)
• InChIKey: PVMCCAVCZFQQRM-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 124.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate (CID 170553225) is benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate is Cc1cc(-c2nn3c(c2C#N)Nc2ccc(N4CCN(C(=O)OCc5ccccc5)CC4)cc2CC3)ccc1CNC(=O)OC(C)(C)C.

What is the InChIKey of benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate?

The InChIKey is PVMCCAVCZFQQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N7O4/c1-25-20-28(10-11-29(25)23-39-35(45)48-37(2,3)4)33-31(22-38)34-40-32-13-12-30(21-27(32)14-15-44(34)41-33)42-16-18-43(19-17-42)36(46)47-24-26-8-6-5-7-9-26/h5-13,20-21,40H,14-19,23-24H2,1-4H3,(H,39,45).

What are the key properties of benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate?

benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate has a molecular weight of 647.78 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170553225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).