4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one

C23H29NO3 — CID 58369558

IUPAC4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
SMILESCc1cc(C)cc(C(=O)c2c(CC3(CO)CC3)c(C)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C23H29NO3/c1-13(2)19-20(21(26)17-9-14(3)8-15(4)10-17)18(16(5)24-22(19)27)11-23(12-25)6-7-23/h8-10,13,25H,6-7,11-12H2,1-5H3,(H,24,27)
InChIKeyAUMRLHPIIOPPCI-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.97
Rot. Bonds6

About 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one

4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one (PubChem CID 58369558) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
PubChem CID58369558
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one
SMILESCc1cc(C)cc(C(=O)c2c(CC3(CO)CC3)c(C)[nH]c(=O)c2C(C)C)c1
InChIInChI=1S/C23H29NO3/c1-13(2)19-20(21(26)17-9-14(3)8-15(4)10-17)18(16(5)24-22(19)27)11-23(12-25)6-7-23/h8-10,13,25H,6-7,11-12H2,1-5H3,(H,24,27)
InChIKeyAUMRLHPIIOPPCI-UHFFFAOYSA-N
XLogP3.97
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one (CID 58369558) is 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one is Cc1cc(C)cc(C(=O)c2c(CC3(CO)CC3)c(C)[nH]c(=O)c2C(C)C)c1.
What is the InChIKey of 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
The InChIKey is AUMRLHPIIOPPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3/c1-13(2)19-20(21(26)17-9-14(3)8-15(4)10-17)18(16(5)24-22(19)27)11-23(12-25)6-7-23/h8-10,13,25H,6-7,11-12H2,1-5H3,(H,24,27).
What are the key properties of 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one?
4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one has a molecular weight of 367.49 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzoyl)-5-[[1-(hydroxymethyl)cyclopropyl]methyl]-6-methyl-3-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 58369558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).