(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

C23H16N2O3 — CID 16555528

IUPAC(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc2ccccc2c1)CC3
InChIInChI=1S/C23H16N2O3/c26-22-19-8-7-18(23(27)28)13-20(19)24-21-17(9-10-25(21)22)12-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-13H,9-10H2,(H,27,28)/b17-12+
InChIKeyOMHARSSZTUBKMB-SFQUDFHCSA-N
MW368.39 g/mol
LogP4.19
Rot. Bonds2

About (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid

(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (PubChem CID 16555528) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.

Molecular Properties

Compound Name(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
PubChem CID16555528
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
SMILESO=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc2ccccc2c1)CC3
InChIInChI=1S/C23H16N2O3/c26-22-19-8-7-18(23(27)28)13-20(19)24-21-17(9-10-25(21)22)12-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-13H,9-10H2,(H,27,28)/b17-12+
InChIKeyOMHARSSZTUBKMB-SFQUDFHCSA-N
XLogP4.19
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-oxo-3-[(4-phenylphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 3518373
(3E)-3-[(3,4-difluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 9448660
(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 6184592
(3E)-3-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 24561704
(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 20849991
(3E)-3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 135752284
(3E)-3-[(5-bromo-2-fluorophenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 29423368
(3E)-6-(trifluoromethyl)-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 51561265
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
(3E)-3-[(5-methylthiophen-2-yl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylate
CID 9448661
methyl 4-[(E)-(6-amino-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]benzoate
CID 13282366
(3E)-3-[[5-(4-fluorophenyl)thiophen-2-yl]methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 24604627

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The IUPAC name of (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid (CID 16555528) is (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid.
What is the SMILES notation for (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The canonical SMILES for (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is O=C(O)c1ccc2c(=O)n3c(nc2c1)/C(=C/c1ccc2ccccc2c1)CC3.
What is the InChIKey of (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
The InChIKey is OMHARSSZTUBKMB-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H16N2O3/c26-22-19-8-7-18(23(27)28)13-20(19)24-21-17(9-10-25(21)22)12-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-13H,9-10H2,(H,27,28)/b17-12+.
What are the key properties of (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid?
(3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid has a molecular weight of 368.39 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(naphthalen-2-ylmethylidene)-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid is sourced from PubChem (CID 16555528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).