1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone

C30H36ClNO — CID 59336956

IUPAC1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H36ClNO/c1-20-23-15-26-17-24(20)18-27(16-23)30(26,25-5-3-2-4-6-25)19-29(33)32-13-11-22(12-14-32)21-7-9-28(31)10-8-21/h2-10,20,22-24,26-27H,11-19H2,1H3
InChIKeyGOIZKXARHDSNJH-UHFFFAOYSA-N
MW462.08 g/mol
LogP7.08
Rot. Bonds4

About 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone

1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone (PubChem CID 59336956) has the molecular formula C30H36ClNO and a molecular weight of 462.08 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone
PubChem CID59336956
Molecular FormulaC30H36ClNO
Molecular Weight462.08 g/mol
Exact Mass461.25
IUPAC Name1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone
SMILESCC1C2CC3CC1CC(C2)C3(CC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H36ClNO/c1-20-23-15-26-17-24(20)18-27(16-23)30(26,25-5-3-2-4-6-25)19-29(33)32-13-11-22(12-14-32)21-7-9-28(31)10-8-21/h2-10,20,22-24,26-27H,11-19H2,1H3
InChIKeyGOIZKXARHDSNJH-UHFFFAOYSA-N
XLogP7.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.08
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone (CID 59336956) is 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone is CC1C2CC3CC1CC(C2)C3(CC(=O)N1CCC(c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone?
The InChIKey is GOIZKXARHDSNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO/c1-20-23-15-26-17-24(20)18-27(16-23)30(26,25-5-3-2-4-6-25)19-29(33)32-13-11-22(12-14-32)21-7-9-28(31)10-8-21/h2-10,20,22-24,26-27H,11-19H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone?
1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone has a molecular weight of 462.08 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperidin-1-yl]-2-(6-methyl-2-phenyl-2-adamantyl)ethanone is sourced from PubChem (CID 59336956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).