5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one

C17H17N3O2 — CID 122690398

IUPAC5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2ccccc2c2cncnc2n1C1CCC(O)CC1
InChIInChI=1S/C17H17N3O2/c21-12-7-5-11(6-8-12)20-16-15(9-18-10-19-16)13-3-1-2-4-14(13)17(20)22/h1-4,9-12,21H,5-8H2
InChIKeyGYACCFLSJRVDQA-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.42
Rot. Bonds1

About 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one

5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one (PubChem CID 122690398) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one.

Molecular Properties

Compound Name5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
PubChem CID122690398
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one
SMILESO=c1c2ccccc2c2cncnc2n1C1CCC(O)CC1
InChIInChI=1S/C17H17N3O2/c21-12-7-5-11(6-8-12)20-16-15(9-18-10-19-16)13-3-1-2-4-14(13)17(20)22/h1-4,9-12,21H,5-8H2
InChIKeyGYACCFLSJRVDQA-UHFFFAOYSA-N
XLogP2.42
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
The IUPAC name of 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one (CID 122690398) is 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one.
What is the SMILES notation for 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
The canonical SMILES for 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one is O=c1c2ccccc2c2cncnc2n1C1CCC(O)CC1.
What is the InChIKey of 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
The InChIKey is GYACCFLSJRVDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-12-7-5-11(6-8-12)20-16-15(9-18-10-19-16)13-3-1-2-4-14(13)17(20)22/h1-4,9-12,21H,5-8H2.
What are the key properties of 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one?
5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one has a molecular weight of 295.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxycyclohexyl)pyrimido[4,5-c]isoquinolin-6-one is sourced from PubChem (CID 122690398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).