6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one

C13H21N3O — CID 536033

IUPAC6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one
SMILESCN1CCC2=C(C1)C(=O)NC1(CCCCC1)N2
InChIInChI=1S/C13H21N3O/c1-16-8-5-11-10(9-16)12(17)15-13(14-11)6-3-2-4-7-13/h14H,2-9H2,1H3,(H,15,17)
InChIKeyCXJMPLVBRGXXRH-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.96
Rot. Bonds

About 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one

6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one (PubChem CID 536033) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one
PubChem CID536033
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one
SMILESCN1CCC2=C(C1)C(=O)NC1(CCCCC1)N2
InChIInChI=1S/C13H21N3O/c1-16-8-5-11-10(9-16)12(17)15-13(14-11)6-3-2-4-7-13/h14H,2-9H2,1H3,(H,15,17)
InChIKeyCXJMPLVBRGXXRH-UHFFFAOYSA-N
XLogP0.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one with MolForge

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Related Compounds

1,7'-dimethyl-3',4',5',6',7',8'-hexahydro-1'H-spiro[piperidine-4,2'-pyrido[3,4-d]pyrimidine]-4'-one
CID 2997888
6-Butyl-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 2137936
2,2,6-trimethyl-3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-4-one
CID 13170751
3,6,6-Trimethyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-2,4-dione;hydroiodide
CID 19423347
3,6,6-Trimethyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-ium-2,4-dione
CID 19423348
3,6-Dimethyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 19423355
3,6-Di(propan-2-yl)-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 58748052
6-Methyl-1,2,3,5,7,8-hexahydropyrido[4,3-d]pyrimidin-4-one
CID 58863254
6-Methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione
CID 118989993
1,5,7,8,9,10,10a,11-Octahydropyrimido[4,5-b]quinolizine-2,4-dione
CID 130423795
3,6-Dimethyl-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione;2-methylpropane
CID 142925615
1-Methyl-3-propan-2-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4-dione
CID 146614596

Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one?
The IUPAC name of 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one (CID 536033) is 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one is CN1CCC2=C(C1)C(=O)NC1(CCCCC1)N2.
What is the InChIKey of 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one?
The InChIKey is CXJMPLVBRGXXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-16-8-5-11-10(9-16)12(17)15-13(14-11)6-3-2-4-7-13/h14H,2-9H2,1H3,(H,15,17).
What are the key properties of 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one?
6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one has a molecular weight of 235.33 g/mol, XLogP of 0.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[3,5,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 536033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).