5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one

C29H31N3O2 — CID 160674655

IUPAC5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
SMILESCc1ccc([C@H](CO)n2cc(C3CC3)cc(Cc3ccc(-n4cnc(C)c4)c(C)c3)c2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-19-4-7-24(8-5-19)28(17-33)32-16-26(23-9-10-23)14-25(29(32)34)13-22-6-11-27(20(2)12-22)31-15-21(3)30-18-31/h4-8,11-12,14-16,18,23,28,33H,9-10,13,17H2,1-3H3/t28-/m0/s1
InChIKeyXXAUBZBOFVQQQJ-NDEPHWFRSA-N
MW453.59 g/mol
LogP5.01
Rot. Bonds7

About 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one

5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one (PubChem CID 160674655) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
PubChem CID160674655
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
SMILESCc1ccc([C@H](CO)n2cc(C3CC3)cc(Cc3ccc(-n4cnc(C)c4)c(C)c3)c2=O)cc1
InChIInChI=1S/C29H31N3O2/c1-19-4-7-24(8-5-19)28(17-33)32-16-26(23-9-10-23)14-25(29(32)34)13-22-6-11-27(20(2)12-22)31-15-21(3)30-18-31/h4-8,11-12,14-16,18,23,28,33H,9-10,13,17H2,1-3H3/t28-/m0/s1
InChIKeyXXAUBZBOFVQQQJ-NDEPHWFRSA-N
XLogP5.01
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one (CID 160674655) is 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one is Cc1ccc([C@H](CO)n2cc(C3CC3)cc(Cc3ccc(-n4cnc(C)c4)c(C)c3)c2=O)cc1.
What is the InChIKey of 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one?
The InChIKey is XXAUBZBOFVQQQJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19-4-7-24(8-5-19)28(17-33)32-16-26(23-9-10-23)14-25(29(32)34)13-22-6-11-27(20(2)12-22)31-15-21(3)30-18-31/h4-8,11-12,14-16,18,23,28,33H,9-10,13,17H2,1-3H3/t28-/m0/s1.
What are the key properties of 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one?
5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-[(1R)-2-hydroxy-1-(4-methylphenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 160674655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).