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

C20H27N3O — CID 135861904

IUPAC2-cyclopropyl-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(C5CC5)[nH]c(=O)c4C3)C1C2
InChIInChI=1S/C20H27N3O/c1-20(2)14-6-5-13(16(20)9-14)10-23-8-7-17-15(11-23)19(24)22-18(21-17)12-3-4-12/h5,12,14,16H,3-4,6-11H2,1-2H3,(H,21,22,24)
InChIKeyOBYODJJZXUFZHV-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.00
Rot. Bonds3

About 2-cyclopropyl-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-cyclopropyl-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 135861904) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-cyclopropyl-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-cyclopropyl-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 CID135861904
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name2-cyclopropyl-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(C5CC5)[nH]c(=O)c4C3)C1C2
InChIInChI=1S/C20H27N3O/c1-20(2)14-6-5-13(16(20)9-14)10-23-8-7-17-15(11-23)19(24)22-18(21-17)12-3-4-12/h5,12,14,16H,3-4,6-11H2,1-2H3,(H,21,22,24)
InChIKeyOBYODJJZXUFZHV-UHFFFAOYSA-N
XLogP3.00
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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 135861904) is 2-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C5CC5)[nH]c(=O)c4C3)C1C2.
What is the InChIKey of 2-cyclopropyl-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 OBYODJJZXUFZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-20(2)14-6-5-13(16(20)9-14)10-23-8-7-17-15(11-23)19(24)22-18(21-17)12-3-4-12/h5,12,14,16H,3-4,6-11H2,1-2H3,(H,21,22,24).
What are the key properties of 2-cyclopropyl-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-cyclopropyl-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 325.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-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 135861904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).