2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C23H33N3O — CID 135861907

IUPAC2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1(C)C2CC=C(CN3CCc4nc(C5CCCCC5)[nH]c(=O)c4C3)C1C2
InChIInChI=1S/C23H33N3O/c1-23(2)17-9-8-16(19(23)12-17)13-26-11-10-20-18(14-26)22(27)25-21(24-20)15-6-4-3-5-7-15/h8,15,17,19H,3-7,9-14H2,1-2H3,(H,24,25,27)
InChIKeyFPLKXPRQYRXCNF-UHFFFAOYSA-N
MW367.54 g/mol
LogP4.17
Rot. Bonds3

About 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861907) has the molecular formula C23H33N3O and a molecular weight of 367.54 g/mol. Its IUPAC name is 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861907
Molecular FormulaC23H33N3O
Molecular Weight367.54 g/mol
Exact Mass367.26
IUPAC Name2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1(C)C2CC=C(CN3CCc4nc(C5CCCCC5)[nH]c(=O)c4C3)C1C2
InChIInChI=1S/C23H33N3O/c1-23(2)17-9-8-16(19(23)12-17)13-26-11-10-20-18(14-26)22(27)25-21(24-20)15-6-4-3-5-7-15/h8,15,17,19H,3-7,9-14H2,1-2H3,(H,24,25,27)
InChIKeyFPLKXPRQYRXCNF-UHFFFAOYSA-N
XLogP4.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861907) is 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1(C)C2CC=C(CN3CCc4nc(C5CCCCC5)[nH]c(=O)c4C3)C1C2.
What is the InChIKey of 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FPLKXPRQYRXCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O/c1-23(2)17-9-8-16(19(23)12-17)13-26-11-10-20-18(14-26)22(27)25-21(24-20)15-6-4-3-5-7-15/h8,15,17,19H,3-7,9-14H2,1-2H3,(H,24,25,27).
What are the key properties of 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 367.54 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).