4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

C27H23N3O4 — CID 24563676

IUPAC4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(-n2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O4/c31-25(29-19-10-13-23-24(16-19)34-27(33-23)14-4-1-5-15-27)18-8-11-20(12-9-18)30-17-28-22-7-3-2-6-21(22)26(30)32/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,29,31)
InChIKeyOIRATOWXWKYIEQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP5.07
Rot. Bonds3

About 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide

4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (PubChem CID 24563676) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.

Molecular Properties

Compound Name4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
PubChem CID24563676
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
SMILESO=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(-n2cnc3ccccc3c2=O)cc1
InChIInChI=1S/C27H23N3O4/c31-25(29-19-10-13-23-24(16-19)34-27(33-23)14-4-1-5-15-27)18-8-11-20(12-9-18)30-17-28-22-7-3-2-6-21(22)26(30)32/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,29,31)
InChIKeyOIRATOWXWKYIEQ-UHFFFAOYSA-N
XLogP5.07
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide with MolForge

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Related Compounds

1,3-dimethyl-2,4-dioxo-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylpyrido[2,3-d]pyrimidine-6-carboxamide
CID 43044037
6-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylpyridine-3-carboxamide
CID 51333086
4-(4-oxoquinazolin-3-yl)-N-[(1-phenylcyclopentyl)methyl]benzamide
CID 24566961
2-quinazolin-4-yloxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17415953
4-(4-oxoquinazolin-3-yl)-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 29369967
2-bromo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide
CID 24563091
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173901
3-methyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-yl-4-(tetrazol-1-yl)benzamide
CID 55616670
6-oxo-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl-1H-pyridazine-3-carboxamide
CID 29365197
4-(dimethylsulfamoyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 26173914
4-(methoxymethyl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 42280468
3-(2-oxopyrrolidin-1-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
CID 9449798

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The IUPAC name of 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide (CID 24563676) is 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide.
What is the SMILES notation for 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The canonical SMILES for 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is O=C(Nc1ccc2c(c1)OC1(CCCCC1)O2)c1ccc(-n2cnc3ccccc3c2=O)cc1.
What is the InChIKey of 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
The InChIKey is OIRATOWXWKYIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-25(29-19-10-13-23-24(16-19)34-27(33-23)14-4-1-5-15-27)18-8-11-20(12-9-18)30-17-28-22-7-3-2-6-21(22)26(30)32/h2-3,6-13,16-17H,1,4-5,14-15H2,(H,29,31).
What are the key properties of 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide?
4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide has a molecular weight of 453.50 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxoquinazolin-3-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylbenzamide is sourced from PubChem (CID 24563676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).