N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide

C27H28N6O3 — CID 15050946

About N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide

N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide (PubChem CID 15050946) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide
• PubChem CID: 15050946
• Molecular Formula: C27H28N6O3
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.22
• IUPAC Name: N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide
• SMILES: CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
• InChI: InChI=1S/C27H28N6O3/c1-28-26(35)20-10-8-19(9-11-20)17-31-13-15-32(16-14-31)18-24(34)33-23-7-3-2-5-21(23)27(36)30-22-6-4-12-29-25(22)33/h2-12H,13-18H2,1H3,(H,28,35)(H,30,36)
• InChIKey: ZJSOFJRIJVTWTE-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 97.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide?

The IUPAC name of N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide (CID 15050946) is N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide.

What is the SMILES notation for N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide?

The canonical SMILES for N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide is CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1.

What is the InChIKey of N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide?

The InChIKey is ZJSOFJRIJVTWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-28-26(35)20-10-8-19(9-11-20)17-31-13-15-32(16-14-31)18-24(34)33-23-7-3-2-5-21(23)27(36)30-22-6-4-12-29-25(22)33/h2-12H,13-18H2,1H3,(H,28,35)(H,30,36).

What are the key properties of N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide?

N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide has a molecular weight of 484.56 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 15050946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).