2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone

C24H29NO3 — CID 58110524

IUPAC2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)C[C@@H](C(C)(O)CO)CC1
InChIInChI=1S/C24H29NO3/c1-16-4-9-20(24(3,28)15-26)13-22(16)19-7-5-18(6-8-19)12-23(27)21-10-11-25-14-17(21)2/h5-8,10-11,14,20,26,28H,4,9,12-13,15H2,1-3H3/t20-,24?/m0/s1
InChIKeyWGEJZLXAYNXKDG-QHELBMECSA-N
MW379.50 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone

2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone (PubChem CID 58110524) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
PubChem CID58110524
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
SMILESCC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)C[C@@H](C(C)(O)CO)CC1
InChIInChI=1S/C24H29NO3/c1-16-4-9-20(24(3,28)15-26)13-22(16)19-7-5-18(6-8-19)12-23(27)21-10-11-25-14-17(21)2/h5-8,10-11,14,20,26,28H,4,9,12-13,15H2,1-3H3/t20-,24?/m0/s1
InChIKeyWGEJZLXAYNXKDG-QHELBMECSA-N
XLogP4.13
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[1-(3-fluoro-2-pyridinyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone
CID 158384934
5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carbonitrile
CID 58110466
2-(5-bromo-3-pyridinyl)-1-(3-methyl-4-pyridinyl)ethanone
CID 104799338
2-(4-tert-butylphenyl)-1-(3-chloro-4-pyridinyl)ethanone
CID 105089516
2-(4-methylphenyl)-1-[4-(trifluoromethyl)-3-pyridinyl]ethanone
CID 102707574
(4-nitrophenyl) 5-[4-[2-(3-fluoro-4-pyridinyl)-2-oxoethyl]phenyl]-4-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58110542
1-(2,4-dimethylphenyl)-2-pyridin-4-ylethanone
CID 55120466
1-(3-methyl-4-pyridinyl)-2-(2-methyltetrazol-5-yl)ethanone
CID 107047405
N-(2-chloroethyl)-N-cyclohexyl-3-methylpyridine-4-carboxamide
CID 114278806
cyclohexen-1-yl-(3-methyl-4-pyridinyl)methanone
CID 106652156
3-cyclopropyl-1-(4-methyl-3-pyridinyl)propan-1-one
CID 114877328
N-[4-(3-chloro-6-methoxy-3,4-dihydropyridin-5-yl)phenyl]-3-methylpyridine-4-carboxamide
CID 143273458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
The IUPAC name of 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone (CID 58110524) is 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone.
What is the SMILES notation for 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
The canonical SMILES for 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone is CC1=C(c2ccc(CC(=O)c3ccncc3C)cc2)C[C@@H](C(C)(O)CO)CC1.
What is the InChIKey of 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
The InChIKey is WGEJZLXAYNXKDG-QHELBMECSA-N. The full InChI is InChI=1S/C24H29NO3/c1-16-4-9-20(24(3,28)15-26)13-22(16)19-7-5-18(6-8-19)12-23(27)21-10-11-25-14-17(21)2/h5-8,10-11,14,20,26,28H,4,9,12-13,15H2,1-3H3/t20-,24?/m0/s1.
What are the key properties of 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone?
2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone has a molecular weight of 379.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5S)-5-(1,2-dihydroxypropan-2-yl)-2-methylcyclohexen-1-yl]phenyl]-1-(3-methyl-4-pyridinyl)ethanone is sourced from PubChem (CID 58110524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).