1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one

C29H28N2O3 — CID 127026701

IUPAC1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccccc2OCc2ccc(-c3cccnc3)cc2)ccn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H28N2O3/c32-27-9-3-2-8-26(27)31-17-15-23(18-29(31)33)25-7-1-4-10-28(25)34-20-21-11-13-22(14-12-21)24-6-5-16-30-19-24/h1,4-7,10-19,26-27,32H,2-3,8-9,20H2/t26-,27-/m0/s1
InChIKeyYDLBRKNIAOQWSS-SVBPBHIXSA-N
MW452.55 g/mol
LogP5.63
Rot. Bonds6

About 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one

1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one (PubChem CID 127026701) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one.

Molecular Properties

Compound Name1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one
PubChem CID127026701
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one
SMILESO=c1cc(-c2ccccc2OCc2ccc(-c3cccnc3)cc2)ccn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C29H28N2O3/c32-27-9-3-2-8-26(27)31-17-15-23(18-29(31)33)25-7-1-4-10-28(25)34-20-21-11-13-22(14-12-21)24-6-5-16-30-19-24/h1,4-7,10-19,26-27,32H,2-3,8-9,20H2/t26-,27-/m0/s1
InChIKeyYDLBRKNIAOQWSS-SVBPBHIXSA-N
XLogP5.63
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one?
The IUPAC name of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one (CID 127026701) is 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one.
What is the SMILES notation for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one?
The canonical SMILES for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one is O=c1cc(-c2ccccc2OCc2ccc(-c3cccnc3)cc2)ccn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one?
The InChIKey is YDLBRKNIAOQWSS-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-27-9-3-2-8-26(27)31-17-15-23(18-29(31)33)25-7-1-4-10-28(25)34-20-21-11-13-22(14-12-21)24-6-5-16-30-19-24/h1,4-7,10-19,26-27,32H,2-3,8-9,20H2/t26-,27-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one?
1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one has a molecular weight of 452.55 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-hydroxycyclohexyl]-4-[2-[(4-pyridin-3-ylphenyl)methoxy]phenyl]pyridin-2-one is sourced from PubChem (CID 127026701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).