(3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C29H35ClN6O5 — CID 59756465

About (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756465) has the molecular formula C29H35ClN6O5 and a molecular weight of 583.09 g/mol. Its IUPAC name is (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• PubChem CID: 59756465
• Molecular Formula: C29H35ClN6O5
• Molecular Weight: 583.09 g/mol
• Exact Mass: 582.24
• IUPAC Name: (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
• SMILES: COCCN(CCOC)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C
• InChI: InChI=1S/C29H35ClN6O5/c1-21-19-35(28(38)24-10-9-23(17-25(24)30)36-12-6-11-32-36)26-8-5-4-7-22(26)20-34(21)29(39)31-18-27(37)33(13-15-40-2)14-16-41-3/h4-12,17,21H,13-16,18-20H2,1-3H3,(H,31,39)/t21-/m1/s1
• InChIKey: ZVRGWNHXICADMN-OAQYLSRUSA-N
• XLogP: 3.21
• TPSA: 109.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.09
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The IUPAC name of (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756465) is (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

What is the SMILES notation for (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The canonical SMILES for (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is COCCN(CCOC)C(=O)CNC(=O)N1Cc2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)C[C@H]1C.

What is the InChIKey of (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

The InChIKey is ZVRGWNHXICADMN-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H35ClN6O5/c1-21-19-35(28(38)24-10-9-23(17-25(24)30)36-12-6-11-32-36)26-8-5-4-7-22(26)20-34(21)29(39)31-18-27(37)33(13-15-40-2)14-16-41-3/h4-12,17,21H,13-16,18-20H2,1-3H3,(H,31,39)/t21-/m1/s1.

What are the key properties of (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?

(3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 583.09 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).