4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione

C22H22BrN3O2 — CID 57384204

IUPAC4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione
SMILESCC12CC3(CCCC3)C(=O)N1c1ccccc1C(=O)N2Nc1ccccc1Br
InChIInChI=1S/C22H22BrN3O2/c1-21-14-22(12-6-7-13-22)20(28)25(21)18-11-5-2-8-15(18)19(27)26(21)24-17-10-4-3-9-16(17)23/h2-5,8-11,24H,6-7,12-14H2,1H3
InChIKeyUWEFIDZDYBREOI-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.95
Rot. Bonds2

About 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione

4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione (PubChem CID 57384204) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione.

Molecular Properties

Compound Name4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione
PubChem CID57384204
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione
SMILESCC12CC3(CCCC3)C(=O)N1c1ccccc1C(=O)N2Nc1ccccc1Br
InChIInChI=1S/C22H22BrN3O2/c1-21-14-22(12-6-7-13-22)20(28)25(21)18-11-5-2-8-15(18)19(27)26(21)24-17-10-4-3-9-16(17)23/h2-5,8-11,24H,6-7,12-14H2,1H3
InChIKeyUWEFIDZDYBREOI-UHFFFAOYSA-N
XLogP4.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3aR)-4-anilino-2,3a-dimethyl-2-[4-(2-methylpropyl)phenyl]-3H-pyrrolo[1,2-a]quinazoline-1,5-dione
CID 57384202
4-(3-chloroanilino)-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 57387741
2-(2-bromophenyl)-2-azaspiro[4.4]nonane-1,3-dione
CID 43385968
N-(2-bromophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141111
6-anilino-6a-methylisoindolo[2,1-a]quinazoline-5,11-dione
CID 57387965
1-(aminomethyl)-N-(2-bromophenyl)cyclohexane-1-carboxamide
CID 113309812
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
N-(2-bromophenyl)-2-[(5R,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetamide
CID 2703598
4-anilino-3a,7-dimethyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 57387739
1-(2-bromoanilino)cyclohexane-1-carboxylic acid
CID 60992832
methyl 1-(1,3-dioxoisoindol-2-yl)-2,2-dimethylcyclopropane-1-carboxylate
CID 15168083
(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 24599001

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione?
The IUPAC name of 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione (CID 57384204) is 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione.
What is the SMILES notation for 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione?
The canonical SMILES for 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione is CC12CC3(CCCC3)C(=O)N1c1ccccc1C(=O)N2Nc1ccccc1Br.
What is the InChIKey of 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione?
The InChIKey is UWEFIDZDYBREOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c1-21-14-22(12-6-7-13-22)20(28)25(21)18-11-5-2-8-15(18)19(27)26(21)24-17-10-4-3-9-16(17)23/h2-5,8-11,24H,6-7,12-14H2,1H3.
What are the key properties of 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione?
4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione has a molecular weight of 440.34 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoanilino)-3a-methylspiro[3H-pyrrolo[1,2-a]quinazoline-2,1'-cyclopentane]-1,5-dione is sourced from PubChem (CID 57384204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).