[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride

C33H46Cl2N4O3 — CID 162332434

About [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride

[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride (PubChem CID 162332434) has the molecular formula C33H46Cl2N4O3 and a molecular weight of 617.66 g/mol. Its IUPAC name is [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride.

Molecular Properties

• Compound Name: [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride
• PubChem CID: 162332434
• Molecular Formula: C33H46Cl2N4O3
• Molecular Weight: 617.66 g/mol
• Exact Mass: 616.29
• IUPAC Name: [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride
• SMILES: CCCCC[C@H]1N=C(c2ccc(OC)cc2OCC)N(C(=O)N2CCC(N3CCCC3)CC2)[C@H]1c1ccc(Cl)cc1.Cl
• InChI: InChI=1S/C33H45ClN4O3.ClH/c1-4-6-7-10-29-31(24-11-13-25(34)14-12-24)38(32(35-29)28-16-15-27(40-3)23-30(28)41-5-2)33(39)37-21-17-26(18-22-37)36-19-8-9-20-36;/h11-16,23,26,29,31H,4-10,17-22H2,1-3H3;1H/t29-,31+;/m1./s1
• InChIKey: WIJZZZWSYUUFRH-CFPLTKAMSA-N
• XLogP: 7.60
• TPSA: 57.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.66
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride?

The IUPAC name of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride (CID 162332434) is [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride.

What is the SMILES notation for [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride?

The canonical SMILES for [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride is CCCCC[C@H]1N=C(c2ccc(OC)cc2OCC)N(C(=O)N2CCC(N3CCCC3)CC2)[C@H]1c1ccc(Cl)cc1.Cl.

What is the InChIKey of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride?

The InChIKey is WIJZZZWSYUUFRH-CFPLTKAMSA-N. The full InChI is InChI=1S/C33H45ClN4O3.ClH/c1-4-6-7-10-29-31(24-11-13-25(34)14-12-24)38(32(35-29)28-16-15-27(40-3)23-30(28)41-5-2)33(39)37-21-17-26(18-22-37)36-19-8-9-20-36;/h11-16,23,26,29,31H,4-10,17-22H2,1-3H3;1H/t29-,31+;/m1./s1.

What are the key properties of [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride?

[(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride has a molecular weight of 617.66 g/mol, XLogP of 7.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-5-(4-chlorophenyl)-2-(2-ethoxy-4-methoxyphenyl)-4-pentyl-4,5-dihydroimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 162332434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).