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

C25H31NO4 — CID 58369540

IUPAC[1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(Cc2c(C)[nH]c(=O)c(C(C)C)c2C(=O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C25H31NO4/c1-14(2)21-22(23(28)19-10-15(3)9-16(4)11-19)20(17(5)26-24(21)29)12-25(7-8-25)13-30-18(6)27/h9-11,14H,7-8,12-13H2,1-6H3,(H,26,29)
InChIKeyVXYQGAIHPHOPRU-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.54
Rot. Bonds7

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

[1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate (PubChem CID 58369540) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate.

Molecular Properties

Compound Name[1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate
PubChem CID58369540
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name[1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate
SMILESCC(=O)OCC1(Cc2c(C)[nH]c(=O)c(C(C)C)c2C(=O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C25H31NO4/c1-14(2)21-22(23(28)19-10-15(3)9-16(4)11-19)20(17(5)26-24(21)29)12-25(7-8-25)13-30-18(6)27/h9-11,14H,7-8,12-13H2,1-6H3,(H,26,29)
InChIKeyVXYQGAIHPHOPRU-UHFFFAOYSA-N
XLogP4.54
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate?
The IUPAC name of [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate (CID 58369540) is [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate.
What is the SMILES notation for [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate?
The canonical SMILES for [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate is CC(=O)OCC1(Cc2c(C)[nH]c(=O)c(C(C)C)c2C(=O)c2cc(C)cc(C)c2)CC1.
What is the InChIKey of [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate?
The InChIKey is VXYQGAIHPHOPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-14(2)21-22(23(28)19-10-15(3)9-16(4)11-19)20(17(5)26-24(21)29)12-25(7-8-25)13-30-18(6)27/h9-11,14H,7-8,12-13H2,1-6H3,(H,26,29).
What are the key properties of [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate?
[1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate has a molecular weight of 409.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3,5-dimethylbenzoyl)-2-methyl-6-oxo-5-propan-2-yl-1H-pyridin-3-yl]methyl]cyclopropyl]methyl acetate is sourced from PubChem (CID 58369540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).