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

C27H27N5O — CID 137179216

IUPAC6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27N5O/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/h4-12,16H,13-15H2,1-3H3,(H,28,33)(H,29,30,31,32)
InChIKeyXMQKWTWPIMYWMG-UHFFFAOYSA-N
MW437.55 g/mol
LogP5.79
Rot. Bonds4

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

6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (PubChem CID 137179216) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
PubChem CID137179216
Molecular FormulaC27H27N5O
Molecular Weight437.55 g/mol
Exact Mass437.22
IUPAC Name6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one
SMILESCc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H27N5O/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/h4-12,16H,13-15H2,1-3H3,(H,28,33)(H,29,30,31,32)
InChIKeyXMQKWTWPIMYWMG-UHFFFAOYSA-N
XLogP5.79
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.55
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

CID 19012332
CID 19012332
CID 164619549
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CID 44373978
CID 44373978
CID 9908146
CID 9908146
CID 19012384
CID 19012384
CID 44374008
CID 44374008
CID 44374009
CID 44374009
CID 44374054
CID 44374054
CID 122362681
CID 122362681
CID 122362892
CID 122362892
CID 122362894
CID 122362894
CID 137179205
CID 137179205

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The IUPAC name of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one (CID 137179216) is 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one.
What is the SMILES notation for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The canonical SMILES for 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is Cc1ccc(-c2cc(-c3ccc(C4=CCC(C)(C)CC4)cc3)[nH]c(=O)c2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
The InChIKey is XMQKWTWPIMYWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/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/h4-12,16H,13-15H2,1-3H3,(H,28,33)(H,29,30,31,32).
What are the key properties of 6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one?
6-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one has a molecular weight of 437.55 g/mol, XLogP of 5.79, 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-dimethylcyclohexen-1-yl)phenyl]-4-(4-methylphenyl)-3-(2H-tetrazol-5-yl)-1H-pyridin-2-one is sourced from PubChem (CID 137179216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).