[(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone

C34H47N3O3 — CID 45268477

About [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone

[(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (PubChem CID 45268477) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
• PubChem CID: 45268477
• Molecular Formula: C34H47N3O3
• Molecular Weight: 545.77 g/mol
• Exact Mass: 545.36
• IUPAC Name: [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
• SMILES: COc1cccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)c1
• InChI: InChI=1S/C34H47N3O3/c1-25(26-11-10-14-29(23-26)40-4)35-28-15-16-30(33(2,3)24-28)31(38)36-21-17-34(18-22-36,27-12-6-5-7-13-27)32(39)37-19-8-9-20-37/h5-7,10-14,23,25,28,30,35H,8-9,15-22,24H2,1-4H3/t25-,28-,30+/m1/s1
• InChIKey: QYZHZZJEYNWHAF-CZMKHNCBSA-N
• XLogP: 5.72
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.77
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

The IUPAC name of [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (CID 45268477) is [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone.

What is the SMILES notation for [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

The canonical SMILES for [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is COc1cccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)c1.

What is the InChIKey of [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

The InChIKey is QYZHZZJEYNWHAF-CZMKHNCBSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-25(26-11-10-14-29(23-26)40-4)35-28-15-16-30(33(2,3)24-28)31(38)36-21-17-34(18-22-36,27-12-6-5-7-13-27)32(39)37-19-8-9-20-37/h5-7,10-14,23,25,28,30,35H,8-9,15-22,24H2,1-4H3/t25-,28-,30+/m1/s1.

What are the key properties of [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?

[(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone has a molecular weight of 545.77 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45268477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).