3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

C24H30N2O3 — CID 123993204

IUPAC3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2C2CCCC(=O)C2)C2C(C)C12
InChIInChI=1S/C24H30N2O3/c1-13-22-18(7-8-21(28-3)23(13)22)19-10-16(19)12-29-24-20(11-25-14(2)26-24)15-5-4-6-17(27)9-15/h7-8,11,13,15-16,19,22-23H,4-6,9-10,12H2,1-3H3
InChIKeyOOUXSUWLFOPPOJ-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.38
Rot. Bonds6

About 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (PubChem CID 123993204) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
PubChem CID123993204
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCOC1=CC=C(C2CC2COc2nc(C)ncc2C2CCCC(=O)C2)C2C(C)C12
InChIInChI=1S/C24H30N2O3/c1-13-22-18(7-8-21(28-3)23(13)22)19-10-16(19)12-29-24-20(11-25-14(2)26-24)15-5-4-6-17(27)9-15/h7-8,11,13,15-16,19,22-23H,4-6,9-10,12H2,1-3H3
InChIKeyOOUXSUWLFOPPOJ-UHFFFAOYSA-N
XLogP4.38
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (CID 123993204) is 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is COC1=CC=C(C2CC2COc2nc(C)ncc2C2CCCC(=O)C2)C2C(C)C12.
What is the InChIKey of 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is OOUXSUWLFOPPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-13-22-18(7-8-21(28-3)23(13)22)19-10-16(19)12-29-24-20(11-25-14(2)26-24)15-5-4-6-17(27)9-15/h7-8,11,13,15-16,19,22-23H,4-6,9-10,12H2,1-3H3.
What are the key properties of 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 394.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(5-methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 123993204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).