methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate

C20H17N3O3 — CID 13282366

IUPACmethyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N)ccc2c3=O)cc1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)13-4-2-12(3-5-13)10-14-8-9-23-18(14)22-17-11-15(21)6-7-16(17)19(23)24/h2-7,10-11H,8-9,21H2,1H3/b14-10+
InChIKeyVEYAIRLVAPQVOM-GXDHUFHOSA-N
MW347.37 g/mol
LogP2.71
Rot. Bonds2

About methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate

methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate (PubChem CID 13282366) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
PubChem CID13282366
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Namemethyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N)ccc2c3=O)cc1
InChIInChI=1S/C20H17N3O3/c1-26-20(25)13-4-2-12(3-5-13)10-14-8-9-23-18(14)22-17-11-15(21)6-7-16(17)19(23)24/h2-7,10-11H,8-9,21H2,1H3/b14-10+
InChIKeyVEYAIRLVAPQVOM-GXDHUFHOSA-N
XLogP2.71
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(6-nitro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 54190959
(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54771019
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate
CID 86740705
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
methyl 6-benzylidene-11-oxo-8,9-dihydro-7H-pyrido[2,1-b]quinazoline-2-carboxylate
CID 150983281
7-amino-3-benzylidene-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 54009576
6-amino-3-[(2,5-dimethylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 70518154
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 16555528
(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 9448660
methyl 2-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 9033519

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
The IUPAC name of methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate (CID 13282366) is methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate is COC(=O)c1ccc(/C=C2\CCn3c2nc2cc(N)ccc2c3=O)cc1.
What is the InChIKey of methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
The InChIKey is VEYAIRLVAPQVOM-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-20(25)13-4-2-12(3-5-13)10-14-8-9-23-18(14)22-17-11-15(21)6-7-16(17)19(23)24/h2-7,10-11H,8-9,21H2,1H3/b14-10+.
What are the key properties of methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate?
methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate has a molecular weight of 347.37 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate is sourced from PubChem (CID 13282366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).