[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C38H55N7O4 — CID 68824445

About [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 68824445) has the molecular formula C38H55N7O4 and a molecular weight of 673.90 g/mol. Its IUPAC name is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 68824445
• Molecular Formula: C38H55N7O4
• Molecular Weight: 673.90 g/mol
• Exact Mass: 673.43
• IUPAC Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: CCc1ccc(C[C@@H](NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1CC
• InChI: InChI=1S/C38H55N7O4/c1-4-29-11-10-28(26-30(29)5-2)27-35(36(46)43-24-22-42(23-25-43)32-13-17-41(3)18-14-32)40-38(48)49-44-19-15-33(16-20-44)45-21-12-31-8-6-7-9-34(31)39-37(45)47/h6-11,26,32-33,35H,4-5,12-25,27H2,1-3H3,(H,39,47)(H,40,48)/t35-/m1/s1
• InChIKey: SISCAJTUIRUWTK-PGUFJCEWSA-N
• XLogP: 4.16
• TPSA: 100.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.90
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 68824445) is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is CCc1ccc(C[C@@H](NC(=O)ON2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1CC.

What is the InChIKey of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is SISCAJTUIRUWTK-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H55N7O4/c1-4-29-11-10-28(26-30(29)5-2)27-35(36(46)43-24-22-42(23-25-43)32-13-17-41(3)18-14-32)40-38(48)49-44-19-15-33(16-20-44)45-21-12-31-8-6-7-9-34(31)39-37(45)47/h6-11,26,32-33,35H,4-5,12-25,27H2,1-3H3,(H,39,47)(H,40,48)/t35-/m1/s1.

What are the key properties of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate?

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 673.90 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[(2R)-3-(3,4-diethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 68824445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).