2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C22H32N4O — CID 135861936

IUPAC2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C4=NCCCC4)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C22H32N4O/c1-15-7-6-10-22(2,3)17(15)14-26-12-9-18-16(13-26)21(27)25-20(24-18)19-8-4-5-11-23-19/h4-14H2,1-3H3,(H,24,25,27)
InChIKeyWBUCEPPIVQUCNN-UHFFFAOYSA-N
MW368.53 g/mol
LogP3.63
Rot. Bonds3

About 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135861936) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135861936
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC1=C(CN2CCc3nc(C4=NCCCC4)[nH]c(=O)c3C2)C(C)(C)CCC1
InChIInChI=1S/C22H32N4O/c1-15-7-6-10-22(2,3)17(15)14-26-12-9-18-16(13-26)21(27)25-20(24-18)19-8-4-5-11-23-19/h4-14H2,1-3H3,(H,24,25,27)
InChIKeyWBUCEPPIVQUCNN-UHFFFAOYSA-N
XLogP3.63
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135861936) is 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC1=C(CN2CCc3nc(C4=NCCCC4)[nH]c(=O)c3C2)C(C)(C)CCC1.
What is the InChIKey of 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is WBUCEPPIVQUCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O/c1-15-7-6-10-22(2,3)17(15)14-26-12-9-18-16(13-26)21(27)25-20(24-18)19-8-4-5-11-23-19/h4-14H2,1-3H3,(H,24,25,27).
What are the key properties of 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 368.53 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetrahydropyridin-6-yl)-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135861936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).