3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one

C22H22N4O — CID 71912943

IUPAC3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
SMILESCc1ccc(-c2nn3c(nc2=O)-c2ccccc2NC32CCCC2)cc1C
InChIInChI=1S/C22H22N4O/c1-14-9-10-16(13-15(14)2)19-21(27)23-20-17-7-3-4-8-18(17)24-22(26(20)25-19)11-5-6-12-22/h3-4,7-10,13,24H,5-6,11-12H2,1-2H3
InChIKeySZTNWCNYHHFBBP-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.24
Rot. Bonds1

About 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one

3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one (PubChem CID 71912943) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
PubChem CID71912943
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one
SMILESCc1ccc(-c2nn3c(nc2=O)-c2ccccc2NC32CCCC2)cc1C
InChIInChI=1S/C22H22N4O/c1-14-9-10-16(13-15(14)2)19-21(27)23-20-17-7-3-4-8-18(17)24-22(26(20)25-19)11-5-6-12-22/h3-4,7-10,13,24H,5-6,11-12H2,1-2H3
InChIKeySZTNWCNYHHFBBP-UHFFFAOYSA-N
XLogP4.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
The IUPAC name of 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one (CID 71912943) is 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one is Cc1ccc(-c2nn3c(nc2=O)-c2ccccc2NC32CCCC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
The InChIKey is SZTNWCNYHHFBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-14-9-10-16(13-15(14)2)19-21(27)23-20-17-7-3-4-8-18(17)24-22(26(20)25-19)11-5-6-12-22/h3-4,7-10,13,24H,5-6,11-12H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one?
3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one has a molecular weight of 358.45 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)spiro[7H-[1,2,4]triazino[2,3-c]quinazoline-6,1'-cyclopentane]-2-one is sourced from PubChem (CID 71912943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).