4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one

C23H31NO2 — CID 71655475

IUPAC4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1c(O[C@H]2CCCC[C@@H]2C)cc(CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H31NO2/c1-16(2)22-21(26-20-12-8-7-9-17(20)3)15-19(24-23(22)25)14-13-18-10-5-4-6-11-18/h4-6,10-11,15-17,20H,7-9,12-14H2,1-3H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyTWHPGIQZGKDNQM-PXNSSMCTSA-N
MW353.51 g/mol
LogP5.24
Rot. Bonds6

About 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one

4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one (PubChem CID 71655475) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one
PubChem CID71655475
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one
SMILESCC(C)c1c(O[C@H]2CCCC[C@@H]2C)cc(CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H31NO2/c1-16(2)22-21(26-20-12-8-7-9-17(20)3)15-19(24-23(22)25)14-13-18-10-5-4-6-11-18/h4-6,10-11,15-17,20H,7-9,12-14H2,1-3H3,(H,24,25)/t17-,20-/m0/s1
InChIKeyTWHPGIQZGKDNQM-PXNSSMCTSA-N
XLogP5.24
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one (CID 71655475) is 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one is CC(C)c1c(O[C@H]2CCCC[C@@H]2C)cc(CCc2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one?
The InChIKey is TWHPGIQZGKDNQM-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H31NO2/c1-16(2)22-21(26-20-12-8-7-9-17(20)3)15-19(24-23(22)25)14-13-18-10-5-4-6-11-18/h4-6,10-11,15-17,20H,7-9,12-14H2,1-3H3,(H,24,25)/t17-,20-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one?
4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one has a molecular weight of 353.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-methylcyclohexyl]oxy-6-(2-phenylethyl)-3-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 71655475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).