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

C29H31N3O — CID 159585879

IUPAC5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one
SMILESCc1ccc([C@H](C)n2cc(C3CC3)cc(Cc3ccc(-n4cnc(C)c4)c(C)c3)c2=O)cc1
InChIInChI=1S/C29H31N3O/c1-19-5-8-24(9-6-19)22(4)32-17-27(25-10-11-25)15-26(29(32)33)14-23-7-12-28(20(2)13-23)31-16-21(3)30-18-31/h5-9,12-13,15-18,22,25H,10-11,14H2,1-4H3/t22-/m0/s1
InChIKeyDGRTWDLYOPYLBD-QFIPXVFZSA-N
MW437.59 g/mol
LogP6.04
Rot. Bonds6

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

5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one (PubChem CID 159585879) has the molecular formula C29H31N3O and a molecular weight of 437.59 g/mol. Its IUPAC name is 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one.

Molecular Properties

Compound Name5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one
PubChem CID159585879
Molecular FormulaC29H31N3O
Molecular Weight437.59 g/mol
Exact Mass437.25
IUPAC Name5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one
SMILESCc1ccc([C@H](C)n2cc(C3CC3)cc(Cc3ccc(-n4cnc(C)c4)c(C)c3)c2=O)cc1
InChIInChI=1S/C29H31N3O/c1-19-5-8-24(9-6-19)22(4)32-17-27(25-10-11-25)15-26(29(32)33)14-23-7-12-28(20(2)13-23)31-16-21(3)30-18-31/h5-9,12-13,15-18,22,25H,10-11,14H2,1-4H3/t22-/m0/s1
InChIKeyDGRTWDLYOPYLBD-QFIPXVFZSA-N
XLogP6.04
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
methyl 5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(4-methylphenyl)ethyl]-6-oxopyridine-3-carboxylate
CID 159516626
methyl 1-[1-(4-fluorophenyl)ethyl]-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-oxopyridine-3-carboxylate
CID 58217862
2-[1-(4-fluorophenyl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58218038
N-cyclobutyl-5-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(4-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 159516627
6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58217935
5-chloro-1-[(1R)-1-(2-fluoro-4-methylphenyl)-2-hydroxyethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 160678101
1-[1-(3,4-difluorophenyl)ethyl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]piperidin-2-one
CID 58122446
6-chloro-2-[(1S)-1-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-4-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridazin-3-one
CID 58217721
1-(cyclopropylmethyl)-3-[1-(4-fluorophenyl)ethyl]-5-[(E)-N-hydroxy-C-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyrimidine-2,4-dione
CID 58217855
6-[1-(4-fluorophenyl)ethyl]-2-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]-6-azaspiro[3.5]nonan-5-one
CID 58122343
5-cyclopropyl-1-[(1R)-1-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70271455

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one?
The IUPAC name of 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one (CID 159585879) is 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one.
What is the SMILES notation for 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one?
The canonical SMILES for 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one is Cc1ccc([C@H](C)n2cc(C3CC3)cc(Cc3ccc(-n4cnc(C)c4)c(C)c3)c2=O)cc1.
What is the InChIKey of 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one?
The InChIKey is DGRTWDLYOPYLBD-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31N3O/c1-19-5-8-24(9-6-19)22(4)32-17-27(25-10-11-25)15-26(29(32)33)14-23-7-12-28(20(2)13-23)31-16-21(3)30-18-31/h5-9,12-13,15-18,22,25H,10-11,14H2,1-4H3/t22-/m0/s1.
What are the key properties of 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one?
5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one has a molecular weight of 437.59 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(4-methylphenyl)ethyl]pyridin-2-one is sourced from PubChem (CID 159585879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).