N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide

C30H36ClN5O3 — CID 135157934

About N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide

N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide (PubChem CID 135157934) has the molecular formula C30H36ClN5O3 and a molecular weight of 550.10 g/mol. Its IUPAC name is N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide
• PubChem CID: 135157934
• Molecular Formula: C30H36ClN5O3
• Molecular Weight: 550.10 g/mol
• Exact Mass: 549.25
• IUPAC Name: N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide
• SMILES: C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(OC4CCN(CC)CC4)c(Cl)c32)C1
• InChI: InChI=1S/C30H36ClN5O3/c1-3-26(37)35-17-9-8-12-22(20-35)36-28-24(32-30(36)33-29(38)21-10-6-5-7-11-21)13-14-25(27(28)31)39-23-15-18-34(4-2)19-16-23/h3,5-7,10-11,13-14,22-23H,1,4,8-9,12,15-20H2,2H3,(H,32,33,38)/t22-/m1/s1
• InChIKey: MXDOHPLISGKAMH-JOCHJYFZSA-N
• XLogP: 5.54
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.10
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide?

The IUPAC name of N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide (CID 135157934) is N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide.

What is the SMILES notation for N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide?

The canonical SMILES for N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccccc3)nc3ccc(OC4CCN(CC)CC4)c(Cl)c32)C1.

What is the InChIKey of N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide?

The InChIKey is MXDOHPLISGKAMH-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36ClN5O3/c1-3-26(37)35-17-9-8-12-22(20-35)36-28-24(32-30(36)33-29(38)21-10-6-5-7-11-21)13-14-25(27(28)31)39-23-15-18-34(4-2)19-16-23/h3,5-7,10-11,13-14,22-23H,1,4,8-9,12,15-20H2,2H3,(H,32,33,38)/t22-/m1/s1.

What are the key properties of N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide?

N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide has a molecular weight of 550.10 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-(1-ethylpiperidin-4-yl)oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 135157934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).