(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

C20H20N4O — CID 54771019

IUPAC(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCN(C)c1ccc(/C=C2\CCn3c2nc2cc(N)ccc2c3=O)cc1
InChIInChI=1S/C20H20N4O/c1-23(2)16-6-3-13(4-7-16)11-14-9-10-24-19(14)22-18-12-15(21)5-8-17(18)20(24)25/h3-8,11-12H,9-10,21H2,1-2H3/b14-11+
InChIKeyRPJPRDIFXNUTBL-SDNWHVSQSA-N
MW332.41 g/mol
LogP2.99
Rot. Bonds2

About (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one

(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (PubChem CID 54771019) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.

Molecular Properties

Compound Name(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
PubChem CID54771019
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
SMILESCN(C)c1ccc(/C=C2\CCn3c2nc2cc(N)ccc2c3=O)cc1
InChIInChI=1S/C20H20N4O/c1-23(2)16-6-3-13(4-7-16)11-14-9-10-24-19(14)22-18-12-15(21)5-8-17(18)20(24)25/h3-8,11-12H,9-10,21H2,1-2H3/b14-11+
InChIKeyRPJPRDIFXNUTBL-SDNWHVSQSA-N
XLogP2.99
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one with MolForge

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Related Compounds

methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 13282366
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
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-ethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684755
10-[[4-(dimethylamino)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 71966996
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
methyl 3-[(3-benzylidene-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl)-methylcarbamoyl]benzoate
CID 86740705
(3E)-6-chloro-3-[(4-nitrophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 6214814
3-amino-6-[(2-fluorophenyl)methylidene]-8,9-dihydro-7H-pyrido[2,1-b]quinazolin-11-one
CID 54436023

Frequently Asked Questions

What is the IUPAC name of (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The IUPAC name of (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one (CID 54771019) is (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one.
What is the SMILES notation for (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The canonical SMILES for (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is CN(C)c1ccc(/C=C2\CCn3c2nc2cc(N)ccc2c3=O)cc1.
What is the InChIKey of (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
The InChIKey is RPJPRDIFXNUTBL-SDNWHVSQSA-N. The full InChI is InChI=1S/C20H20N4O/c1-23(2)16-6-3-13(4-7-16)11-14-9-10-24-19(14)22-18-12-15(21)5-8-17(18)20(24)25/h3-8,11-12H,9-10,21H2,1-2H3/b14-11+.
What are the key properties of (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one?
(3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one has a molecular weight of 332.41 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-amino-3-[[4-(dimethylamino)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one is sourced from PubChem (CID 54771019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).