(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine

C31H43NO — CID 143633566

IUPAC(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine
SMILESC/C(=C\C=C1\C(C2CCCC[C@@H]2C)=NC(C2C[C@@H](C)O[C@@H](C)C2)=CC1C)c1ccc(C)cc1
InChIInChI=1S/C31H43NO/c1-20-11-14-26(15-12-20)21(2)13-16-29-23(4)17-30(27-18-24(5)33-25(6)19-27)32-31(29)28-10-8-7-9-22(28)3/h11-17,22-25,27-28H,7-10,18-19H2,1-6H3/b21-13+,29-16+/t22-,23?,24-,25+,27?,28?/m0/s1
InChIKeyOKGIUJKQPJJAJI-ZXZFYKIRSA-N
MW445.69 g/mol
LogP8.33
Rot. Bonds4

About (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine

(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine (PubChem CID 143633566) has the molecular formula C31H43NO and a molecular weight of 445.69 g/mol. Its IUPAC name is (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine.

Molecular Properties

Compound Name(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine
PubChem CID143633566
Molecular FormulaC31H43NO
Molecular Weight445.69 g/mol
Exact Mass445.33
IUPAC Name(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine
SMILESC/C(=C\C=C1\C(C2CCCC[C@@H]2C)=NC(C2C[C@@H](C)O[C@@H](C)C2)=CC1C)c1ccc(C)cc1
InChIInChI=1S/C31H43NO/c1-20-11-14-26(15-12-20)21(2)13-16-29-23(4)17-30(27-18-24(5)33-25(6)19-27)32-31(29)28-10-8-7-9-22(28)3/h11-17,22-25,27-28H,7-10,18-19H2,1-6H3/b21-13+,29-16+/t22-,23?,24-,25+,27?,28?/m0/s1
InChIKeyOKGIUJKQPJJAJI-ZXZFYKIRSA-N
XLogP8.33
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine with MolForge

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Related Compounds

5-[4-[4-(4-pentylcyclohexyl)phenyl]cyclohexa-2,4-dien-1-yl]-2-propyl-5,6-dihydro-4H-1,3-oxazine
CID 20155961
1-[4-[(3,4-dimethylcyclopenta-2,4-dien-1-yl)methyl]-5-methoxycyclohepten-1-yl]-N-[2-[4-(4-ethenyl-4-methylheptyl)phenyl]cyclohexen-1-yl]propan-1-imine
CID 91318087
7,10-Bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine
CID 123855221
N-[1-(2,6-dimethyloxan-4-yl)ethyl]-1,1-diphenylmethanimine
CID 126599319
3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine;ethane;molecular hydrogen
CID 143633503
(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane
CID 143633565
2-(4-cyclohexylphenyl)-3-(1-methoxyethenyl)-4,6-dihydro-3H-cyclopenta[b]pyridine
CID 166685502
3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine
CID 143633504

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine?
The IUPAC name of (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine (CID 143633566) is (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine.
What is the SMILES notation for (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine?
The canonical SMILES for (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine is C/C(=C\C=C1\C(C2CCCC[C@@H]2C)=NC(C2C[C@@H](C)O[C@@H](C)C2)=CC1C)c1ccc(C)cc1.
What is the InChIKey of (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine?
The InChIKey is OKGIUJKQPJJAJI-ZXZFYKIRSA-N. The full InChI is InChI=1S/C31H43NO/c1-20-11-14-26(15-12-20)21(2)13-16-29-23(4)17-30(27-18-24(5)33-25(6)19-27)32-31(29)28-10-8-7-9-22(28)3/h11-17,22-25,27-28H,7-10,18-19H2,1-6H3/b21-13+,29-16+/t22-,23?,24-,25+,27?,28?/m0/s1.
What are the key properties of (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine?
(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine has a molecular weight of 445.69 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine is sourced from PubChem (CID 143633566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).