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

C34H47N3O3 — CID 45269316

IUPAC[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C34H47N3O3/c1-25(26-12-15-29(40-4)16-13-26)35-28-14-17-30(33(2,3)24-28)31(38)36-22-18-34(19-23-36,27-10-6-5-7-11-27)32(39)37-20-8-9-21-37/h5-7,10-13,15-16,25,28,30,35H,8-9,14,17-24H2,1-4H3/t25-,28-,30+/m1/s1
InChIKeyRMJYPZJDYDKLTB-CZMKHNCBSA-N
MW545.77 g/mol
LogP5.72
Rot. Bonds7

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

[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (PubChem CID 45269316) has the molecular formula C34H47N3O3 and a molecular weight of 545.77 g/mol. Its IUPAC name is [(1R,4R)-4-[[(1R)-1-(4-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-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
PubChem CID45269316
Molecular FormulaC34H47N3O3
Molecular Weight545.77 g/mol
Exact Mass545.36
IUPAC Name[(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
SMILESCOc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C34H47N3O3/c1-25(26-12-15-29(40-4)16-13-26)35-28-14-17-30(33(2,3)24-28)31(38)36-22-18-34(19-23-36,27-10-6-5-7-11-27)32(39)37-20-8-9-21-37/h5-7,10-13,15-16,25,28,30,35H,8-9,14,17-24H2,1-4H3/t25-,28-,30+/m1/s1
InChIKeyRMJYPZJDYDKLTB-CZMKHNCBSA-N
XLogP5.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[[(1R)-1-(4-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-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (CID 45269316) is [(1R,4R)-4-[[(1R)-1-(4-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-(4-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-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is COc1ccc([C@@H](C)N[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1.
What is the InChIKey of [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?
The InChIKey is RMJYPZJDYDKLTB-CZMKHNCBSA-N. The full InChI is InChI=1S/C34H47N3O3/c1-25(26-12-15-29(40-4)16-13-26)35-28-14-17-30(33(2,3)24-28)31(38)36-22-18-34(19-23-36,27-10-6-5-7-11-27)32(39)37-20-8-9-21-37/h5-7,10-13,15-16,25,28,30,35H,8-9,14,17-24H2,1-4H3/t25-,28-,30+/m1/s1.
What are the key properties of [(1R,4R)-4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?
[(1R,4R)-4-[[(1R)-1-(4-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-(4-methoxyphenyl)ethyl]amino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45269316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).