2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

C22H26N2O2 — CID 46871602

IUPAC2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H26N2O2/c1-3-14-24-20(25)18-19(23-21(24)26-4-2)17-11-7-6-10-16(17)15-22(18)12-8-5-9-13-22/h3,6-7,10-11H,1,4-5,8-9,12-15H2,2H3
InChIKeyMMKAKBDBPWYNAD-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.25
Rot. Bonds4

About 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one

2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (PubChem CID 46871602) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
PubChem CID46871602
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
SMILESC=CCn1c(OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2
InChIInChI=1S/C22H26N2O2/c1-3-14-24-20(25)18-19(23-21(24)26-4-2)17-11-7-6-10-16(17)15-22(18)12-8-5-9-13-22/h3,6-7,10-11H,1,4-5,8-9,12-15H2,2H3
InChIKeyMMKAKBDBPWYNAD-UHFFFAOYSA-N
XLogP4.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-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 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The IUPAC name of 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one (CID 46871602) is 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one.
What is the SMILES notation for 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The canonical SMILES for 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is C=CCn1c(OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
The InChIKey is MMKAKBDBPWYNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-14-24-20(25)18-19(23-21(24)26-4-2)17-11-7-6-10-16(17)15-22(18)12-8-5-9-13-22/h3,6-7,10-11H,1,4-5,8-9,12-15H2,2H3.
What are the key properties of 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one?
2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one has a molecular weight of 350.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-prop-2-enylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one is sourced from PubChem (CID 46871602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).