[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate

C35H46N8O4 — CID 91473274

About [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate (PubChem CID 91473274) has the molecular formula C35H46N8O4 and a molecular weight of 642.81 g/mol. Its IUPAC name is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
• PubChem CID: 91473274
• Molecular Formula: C35H46N8O4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.36
• IUPAC Name: [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate
• SMILES: O=C(NC(Cc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCNCC2)CC1)ON1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C35H46N8O4/c44-33(41-16-9-28(10-17-41)40-21-14-36-15-22-40)32(24-25-5-6-30-27(23-25)7-13-37-30)39-35(46)47-42-18-11-29(12-19-42)43-20-8-26-3-1-2-4-31(26)38-34(43)45/h1-7,13,23,28-29,32,36-37H,8-12,14-22,24H2,(H,38,45)(H,39,46)
• InChIKey: ITFIKNKIJBKSKK-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 125.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
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-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

The IUPAC name of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate (CID 91473274) is [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-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-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

The canonical SMILES for [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate is O=C(NC(Cc1ccc2[nH]ccc2c1)C(=O)N1CCC(N2CCNCC2)CC1)ON1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

The InChIKey is ITFIKNKIJBKSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O4/c44-33(41-16-9-28(10-17-41)40-21-14-36-15-22-40)32(24-25-5-6-30-27(23-25)7-13-37-30)39-35(46)47-42-18-11-29(12-19-42)43-20-8-26-3-1-2-4-31(26)38-34(43)45/h1-7,13,23,28-29,32,36-37H,8-12,14-22,24H2,(H,38,45)(H,39,46).

What are the key properties of [4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate?

[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl] N-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate has a molecular weight of 642.81 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 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-[3-(1H-indol-5-yl)-1-oxo-1-(4-piperazin-1-ylpiperidin-1-yl)propan-2-yl]carbamate is sourced from PubChem (CID 91473274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).