6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

C27H29N5O — CID 137179205

IUPAC6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H29N5O/c1-17-4-6-20(7-5-17)22-16-23(28-26(33)24(22)25-29-31-32-30-25)21-10-8-18(9-11-21)19-12-14-27(2,3)15-13-19/h4-11,16,19H,12-15H2,1-3H3,(H,28,33)(H,29,30,31,32)
InChIKeyRETJOMUJBNJYKU-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.88
Rot. Bonds4

About 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one

6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137179205) has the molecular formula C27H29N5O and a molecular weight of 439.56 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137179205
Molecular FormulaC27H29N5O
Molecular Weight439.56 g/mol
Exact Mass439.24
IUPAC Name6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H29N5O/c1-17-4-6-20(7-5-17)22-16-23(28-26(33)24(22)25-29-31-32-30-25)21-10-8-18(9-11-21)19-12-14-27(2,3)15-13-19/h4-11,16,19H,12-15H2,1-3H3,(H,28,33)(H,29,30,31,32)
InChIKeyRETJOMUJBNJYKU-UHFFFAOYSA-N
XLogP5.88
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137179205) is 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ccc(C4CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is RETJOMUJBNJYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O/c1-17-4-6-20(7-5-17)22-16-23(28-26(33)24(22)25-29-31-32-30-25)21-10-8-18(9-11-21)19-12-14-27(2,3)15-13-19/h4-11,16,19H,12-15H2,1-3H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 439.56 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,4-dimethylcyclohexyl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).