[3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C32H42ClN5O4 — CID 67301574

About [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67301574) has the molecular formula C32H42ClN5O4 and a molecular weight of 596.17 g/mol. Its IUPAC name is [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67301574
• Molecular Formula: C32H42ClN5O4
• Molecular Weight: 596.17 g/mol
• Exact Mass: 595.29
• IUPAC Name: [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: Cc1ccc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc1Cl
• InChI: InChI=1S/C32H42ClN5O4/c1-22-8-9-23(20-27(22)33)21-29(30(39)36-15-11-25(12-16-36)35(2)3)42-32(41)37-17-13-26(14-18-37)38-19-10-24-6-4-5-7-28(24)34-31(38)40/h4-9,20,25-26,29H,10-19,21H2,1-3H3,(H,34,40)
• InChIKey: UDEWQFWRPJDGOG-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.17
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67301574) is [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is Cc1ccc(CC(OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N(C)C)CC2)cc1Cl.

What is the InChIKey of [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is UDEWQFWRPJDGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN5O4/c1-22-8-9-23(20-27(22)33)21-29(30(39)36-15-11-25(12-16-36)35(2)3)42-32(41)37-17-13-26(14-18-37)38-19-10-24-6-4-5-7-28(24)34-31(38)40/h4-9,20,25-26,29H,10-19,21H2,1-3H3,(H,34,40).

What are the key properties of [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 596.17 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-chloro-4-methylphenyl)-1-[4-(dimethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67301574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).