1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one

C32H38N2O2 — CID 164856085

IUPAC1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCC2CCCCC2)cc(=O)n1[C@@H](C)c1ccc(C#CCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C32H38N2O2/c1-25-21-31(36-24-29-13-8-5-9-14-29)22-32(35)34(25)26(2)30-18-16-27(17-19-30)15-10-20-33(3)23-28-11-6-4-7-12-28/h4,6-7,11-12,16-19,21-22,26,29H,5,8-9,13-14,20,23-24H2,1-3H3/t26-/m0/s1
InChIKeyQLYMPFBSESGSFN-SANMLTNESA-N
MW482.67 g/mol
LogP6.21
Rot. Bonds8

About 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one

1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one (PubChem CID 164856085) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one
PubChem CID164856085
Molecular FormulaC32H38N2O2
Molecular Weight482.67 g/mol
Exact Mass482.29
IUPAC Name1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one
SMILESCc1cc(OCC2CCCCC2)cc(=O)n1[C@@H](C)c1ccc(C#CCN(C)Cc2ccccc2)cc1
InChIInChI=1S/C32H38N2O2/c1-25-21-31(36-24-29-13-8-5-9-14-29)22-32(35)34(25)26(2)30-18-16-27(17-19-30)15-10-20-33(3)23-28-11-6-4-7-12-28/h4,6-7,11-12,16-19,21-22,26,29H,5,8-9,13-14,20,23-24H2,1-3H3/t26-/m0/s1
InChIKeyQLYMPFBSESGSFN-SANMLTNESA-N
XLogP6.21
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one?
The IUPAC name of 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one (CID 164856085) is 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one?
The canonical SMILES for 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one is Cc1cc(OCC2CCCCC2)cc(=O)n1[C@@H](C)c1ccc(C#CCN(C)Cc2ccccc2)cc1.
What is the InChIKey of 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one?
The InChIKey is QLYMPFBSESGSFN-SANMLTNESA-N. The full InChI is InChI=1S/C32H38N2O2/c1-25-21-31(36-24-29-13-8-5-9-14-29)22-32(35)34(25)26(2)30-18-16-27(17-19-30)15-10-20-33(3)23-28-11-6-4-7-12-28/h4,6-7,11-12,16-19,21-22,26,29H,5,8-9,13-14,20,23-24H2,1-3H3/t26-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one?
1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one has a molecular weight of 482.67 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one is sourced from PubChem (CID 164856085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).