3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile

C28H25N3O3 — CID 46608897

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile
SMILESN#CC1(c2ccccc2)CCC2(CC1)Nc1ccccc1C(=O)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25N3O3/c29-18-27(21-6-2-1-3-7-21)12-14-28(15-13-27)30-23-9-5-4-8-22(23)26(32)31(28)17-20-10-11-24-25(16-20)34-19-33-24/h1-11,16,30H,12-15,17,19H2
InChIKeyOUVDLUGQMPLNCF-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.22
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile

3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile (PubChem CID 46608897) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile
PubChem CID46608897
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile
SMILESN#CC1(c2ccccc2)CCC2(CC1)Nc1ccccc1C(=O)N2Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H25N3O3/c29-18-27(21-6-2-1-3-7-21)12-14-28(15-13-27)30-23-9-5-4-8-22(23)26(32)31(28)17-20-10-11-24-25(16-20)34-19-33-24/h1-11,16,30H,12-15,17,19H2
InChIKeyOUVDLUGQMPLNCF-UHFFFAOYSA-N
XLogP5.22
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3'-(1,3-benzodioxol-5-ylmethyl)spiro[1H-indole-3,2'-1H-quinazoline]-2,4'-dione
CID 51717202
2-(1,3-benzodioxol-5-yl)acetonitrile;1-(1,3-benzodioxol-5-yl)cyclobutane-1-carbonitrile
CID 159018024
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
2-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-1,3-dihydroquinazolin-4-one
CID 2920345
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)-1,2-dihydroquinazolin-4-one
CID 55355501
3-ethylspiro[1H-quinazoline-2,1'-cyclopentane]-4-one
CID 3780177
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-prop-2-ynoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007821
3-(1,3-benzodioxol-5-ylmethyl)-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 7277305
1-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-4-phenylpiperidine-4-carbonitrile
CID 2996986
(2R)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylsulfanylphenyl)-1,2-dihydroquinazolin-4-one
CID 9007805
2-(1,3-benzodioxol-5-ylmethyl)-3-iminoisoindol-1-one
CID 175547651
(2S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(2-oxo-1H-quinolin-3-yl)-1,2-dihydroquinazolin-4-one
CID 39997338

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile (CID 46608897) is 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile is N#CC1(c2ccccc2)CCC2(CC1)Nc1ccccc1C(=O)N2Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile?
The InChIKey is OUVDLUGQMPLNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c29-18-27(21-6-2-1-3-7-21)12-14-28(15-13-27)30-23-9-5-4-8-22(23)26(32)31(28)17-20-10-11-24-25(16-20)34-19-33-24/h1-11,16,30H,12-15,17,19H2.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile?
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-1'-phenylspiro[1H-quinazoline-2,4'-cyclohexane]-1'-carbonitrile is sourced from PubChem (CID 46608897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).