N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide

C25H34ClN7O3 — CID 143278824

About N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide

N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide (PubChem CID 143278824) has the molecular formula C25H34ClN7O3 and a molecular weight of 516.05 g/mol. Its IUPAC name is N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide
• PubChem CID: 143278824
• Molecular Formula: C25H34ClN7O3
• Molecular Weight: 516.05 g/mol
• Exact Mass: 515.24
• IUPAC Name: N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide
• SMILES: CCC1CN(c2nc(NC=O)c(NC)nc2Cl)CCN1C1CCCN(C(=O)c2ccc(O)cc2)CC1
• InChI: InChI=1S/C25H34ClN7O3/c1-3-18-15-32(24-21(26)29-22(27-2)23(30-24)28-16-34)13-14-33(18)19-5-4-11-31(12-10-19)25(36)17-6-8-20(35)9-7-17/h6-9,16,18-19,35H,3-5,10-15H2,1-2H3,(H,27,29)(H,28,30,34)
• InChIKey: OEQUUXDFVGDPAU-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 113.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.05
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide?

The IUPAC name of N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide (CID 143278824) is N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide.

What is the SMILES notation for N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide?

The canonical SMILES for N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide is CCC1CN(c2nc(NC=O)c(NC)nc2Cl)CCN1C1CCCN(C(=O)c2ccc(O)cc2)CC1.

What is the InChIKey of N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide?

The InChIKey is OEQUUXDFVGDPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN7O3/c1-3-18-15-32(24-21(26)29-22(27-2)23(30-24)28-16-34)13-14-33(18)19-5-4-11-31(12-10-19)25(36)17-6-8-20(35)9-7-17/h6-9,16,18-19,35H,3-5,10-15H2,1-2H3,(H,27,29)(H,28,30,34).

What are the key properties of N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide?

N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide has a molecular weight of 516.05 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-[3-ethyl-4-[1-(4-hydroxybenzoyl)azepan-4-yl]piperazin-1-yl]-3-(methylamino)pyrazin-2-yl]formamide is sourced from PubChem (CID 143278824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).