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

C24H37N3O — CID 135863940

IUPAC2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C4CCCCC4)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C24H37N3O/c1-17-8-7-13-24(2,3)20(17)12-15-27-14-11-19-21(16-27)25-22(26-23(19)28)18-9-5-4-6-10-18/h18H,4-16H2,1-3H3,(H,25,26,28)
InChIKeyWFNKASQIJUKVNF-UHFFFAOYSA-N
MW383.58 g/mol
LogP5.09
Rot. Bonds4

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

2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863940) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863940
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCC1=C(CCN2CCc3c(nc(C4CCCCC4)[nH]c3=O)C2)C(C)(C)CCC1
InChIInChI=1S/C24H37N3O/c1-17-8-7-13-24(2,3)20(17)12-15-27-14-11-19-21(16-27)25-22(26-23(19)28)18-9-5-4-6-10-18/h18H,4-16H2,1-3H3,(H,25,26,28)
InChIKeyWFNKASQIJUKVNF-UHFFFAOYSA-N
XLogP5.09
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863946
7-(Cyclohexylmethyl)-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865784
2-(1-adamantyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one
CID 136239110
7-[(2,4-Dimethylcyclohex-3-en-1-yl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 137095098
2-((Dimethylamino)methyl)-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-ol
CID 136331538
2-[1-(Dimethylamino)ethyl]-6,6-dimethyl-5,6,7,8-tetrahydroquinazolin-4-ol
CID 136331543
ethane;6-hexyl-1,2-dimethyl-5,6,7,8-tetrahydro-3H-quinazolin-1-ium-4-one
CID 178172431
2-Cyclohexyl-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860830
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
2-Methyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861931
2-Propan-2-yl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861932
2-Tert-butyl-6-[(2,6,6-trimethylcyclohexen-1-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861933

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863940) is 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CC1=C(CCN2CCc3c(nc(C4CCCCC4)[nH]c3=O)C2)C(C)(C)CCC1.
What is the InChIKey of 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WFNKASQIJUKVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O/c1-17-8-7-13-24(2,3)20(17)12-15-27-14-11-19-21(16-27)25-22(26-23(19)28)18-9-5-4-6-10-18/h18H,4-16H2,1-3H3,(H,25,26,28).
What are the key properties of 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 383.58 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).