7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C21H21N3O3 — CID 54255665

IUPAC7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCOc1cccc(C=C2CCn3c2nc2ccc(N)cc2c3=O)c1OC
InChIInChI=1S/C21H21N3O3/c1-3-27-18-6-4-5-13(19(18)26-2)11-14-9-10-24-20(14)23-17-8-7-15(22)12-16(17)21(24)25/h4-8,11-12H,3,9-10,22H2,1-2H3
InChIKeyQZWVIYSKOJYWDJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.33
Rot. Bonds4

About 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 54255665) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID54255665
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCCOc1cccc(C=C2CCn3c2nc2ccc(N)cc2c3=O)c1OC
InChIInChI=1S/C21H21N3O3/c1-3-27-18-6-4-5-13(19(18)26-2)11-14-9-10-24-20(14)23-17-8-7-15(22)12-16(17)21(24)25/h4-8,11-12H,3,9-10,22H2,1-2H3
InChIKeyQZWVIYSKOJYWDJ-UHFFFAOYSA-N
XLogP3.33
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(10E)-10-[(3-ethoxy-2-methoxyphenyl)methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814686
7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54009576
7-chloro-3-[(2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54210302
(3Z)-3-[(3,4,5-trimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7076654
(3E)-3-[[2-(difluoromethoxy)-3-methoxyphenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555532
(3Z)-3-(naphthalen-1-ylmethylidene)-7-nitro-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 7945514
6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 70518154
(3E)-7-fluoro-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 163214367
(3E)-7-chloro-3-[(2,5-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 70509659
3-[[(3E)-3-[(2-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]amino]-3-oxopropanoic acid
CID 70457078
7-chloro-3-[(3,4-dimethoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54309252
(3E)-7-chloro-3-[(2-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 18077590

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 54255665) is 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is CCOc1cccc(C=C2CCn3c2nc2ccc(N)cc2c3=O)c1OC.
What is the InChIKey of 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is QZWVIYSKOJYWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-27-18-6-4-5-13(19(18)26-2)11-14-9-10-24-20(14)23-17-8-7-15(22)12-16(17)21(24)25/h4-8,11-12H,3,9-10,22H2,1-2H3.
What are the key properties of 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 363.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-[(3-ethoxy-2-methoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 54255665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).