3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide

C32H39Cl3N4O — CID 146388359

About 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide

3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide (PubChem CID 146388359) has the molecular formula C32H39Cl3N4O and a molecular weight of 602.05 g/mol. Its IUPAC name is 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide
• PubChem CID: 146388359
• Molecular Formula: C32H39Cl3N4O
• Molecular Weight: 602.05 g/mol
• Exact Mass: 600.22
• IUPAC Name: 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide
• SMILES: O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cn2ccnc2)cc(C2C(Cl)CNCC23CCCCCCCCC3)c1
• InChI: InChI=1S/C32H39Cl3N4O/c33-27-9-8-23(16-28(27)34)18-38-31(40)26-15-24(20-39-13-12-36-22-39)14-25(17-26)30-29(35)19-37-21-32(30)10-6-4-2-1-3-5-7-11-32/h8-9,12-17,22,29-30,37H,1-7,10-11,18-21H2,(H,38,40)
• InChIKey: SALIKPXVPPSZKJ-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.05
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide?

The IUPAC name of 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide (CID 146388359) is 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide.

What is the SMILES notation for 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide?

The canonical SMILES for 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cn2ccnc2)cc(C2C(Cl)CNCC23CCCCCCCCC3)c1.

What is the InChIKey of 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide?

The InChIKey is SALIKPXVPPSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39Cl3N4O/c33-27-9-8-23(16-28(27)34)18-38-31(40)26-15-24(20-39-13-12-36-22-39)14-25(17-26)30-29(35)19-37-21-32(30)10-6-4-2-1-3-5-7-11-32/h8-9,12-17,22,29-30,37H,1-7,10-11,18-21H2,(H,38,40).

What are the key properties of 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide?

3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide has a molecular weight of 602.05 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-azaspiro[5.9]pentadecan-5-yl)-N-[(3,4-dichlorophenyl)methyl]-5-(imidazol-1-ylmethyl)benzamide is sourced from PubChem (CID 146388359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).