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

C33H45N3O3 — CID 45273649

IUPAC[(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C33H45N3O3/c1-32(2)23-27(34-24-25-11-14-28(39-3)15-12-25)13-16-29(32)30(37)35-21-17-33(18-22-35,26-9-5-4-6-10-26)31(38)36-19-7-8-20-36/h4-6,9-12,14-15,27,29,34H,7-8,13,16-24H2,1-3H3/t27-,29+/m1/s1
InChIKeyAISACCGWYLBAMP-PXJZQJOASA-N
MW531.74 g/mol
LogP5.16
Rot. Bonds7

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

[(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (PubChem CID 45273649) has the molecular formula C33H45N3O3 and a molecular weight of 531.74 g/mol. Its IUPAC name is [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
PubChem CID45273649
Molecular FormulaC33H45N3O3
Molecular Weight531.74 g/mol
Exact Mass531.35
IUPAC Name[(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone
SMILESCOc1ccc(CN[C@@H]2CC[C@@H](C(=O)N3CCC(C(=O)N4CCCC4)(c4ccccc4)CC3)C(C)(C)C2)cc1
InChIInChI=1S/C33H45N3O3/c1-32(2)23-27(34-24-25-11-14-28(39-3)15-12-25)13-16-29(32)30(37)35-21-17-33(18-22-35,26-9-5-4-6-10-26)31(38)36-19-7-8-20-36/h4-6,9-12,14-15,27,29,34H,7-8,13,16-24H2,1-3H3/t27-,29+/m1/s1
InChIKeyAISACCGWYLBAMP-PXJZQJOASA-N
XLogP5.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.74
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone (CID 45273649) is [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is COc1ccc(CN[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-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?
The InChIKey is AISACCGWYLBAMP-PXJZQJOASA-N. The full InChI is InChI=1S/C33H45N3O3/c1-32(2)23-27(34-24-25-11-14-28(39-3)15-12-25)13-16-29(32)30(37)35-21-17-33(18-22-35,26-9-5-4-6-10-26)31(38)36-19-7-8-20-36/h4-6,9-12,14-15,27,29,34H,7-8,13,16-24H2,1-3H3/t27-,29+/m1/s1.
What are the key properties of [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone?
[(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone has a molecular weight of 531.74 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-[(4-methoxyphenyl)methylamino]-2,2-dimethylcyclohexyl]-[4-phenyl-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methanone is sourced from PubChem (CID 45273649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).