1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile

C24H30N2O — CID 49062811

IUPAC1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC(C#N)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C24H30N2O/c1-17-2-4-21(5-3-17)23-11-19-10-20(12-23)14-24(13-19,16-23)22(27)26-8-6-18(15-25)7-9-26/h2-5,18-20H,6-14,16H2,1H3
InChIKeyNYCVNRLAAHBPEO-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.60
Rot. Bonds2

About 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile

1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile (PubChem CID 49062811) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
PubChem CID49062811
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile
SMILESCc1ccc(C23CC4CC(CC(C(=O)N5CCC(C#N)CC5)(C4)C2)C3)cc1
InChIInChI=1S/C24H30N2O/c1-17-2-4-21(5-3-17)23-11-19-10-20(12-23)14-24(13-19,16-23)22(27)26-8-6-18(15-25)7-9-26/h2-5,18-20H,6-14,16H2,1H3
InChIKeyNYCVNRLAAHBPEO-UHFFFAOYSA-N
XLogP4.60
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile (CID 49062811) is 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile is Cc1ccc(C23CC4CC(CC(C(=O)N5CCC(C#N)CC5)(C4)C2)C3)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile?
The InChIKey is NYCVNRLAAHBPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-17-2-4-21(5-3-17)23-11-19-10-20(12-23)14-24(13-19,16-23)22(27)26-8-6-18(15-25)7-9-26/h2-5,18-20H,6-14,16H2,1H3.
What are the key properties of 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile?
1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile has a molecular weight of 362.52 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)adamantane-1-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49062811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).