2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid

C27H21N3O4 — CID 70456881

IUPAC2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid
SMILESCc1ccc(/C=C2\CCn3c2nc2cc(NC(=O)c4ccccc4C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C27H21N3O4/c1-16-6-8-17(9-7-16)14-18-12-13-30-24(18)29-23-15-19(10-11-22(23)26(30)32)28-25(31)20-4-2-3-5-21(20)27(33)34/h2-11,14-15H,12-13H2,1H3,(H,28,31)(H,33,34)/b18-14+
InChIKeySKPWQSILMBSEAU-NBVRZTHBSA-N
MW451.48 g/mol
LogP4.60
Rot. Bonds4

About 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid

2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid (PubChem CID 70456881) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid
PubChem CID70456881
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Name2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid
SMILESCc1ccc(/C=C2\CCn3c2nc2cc(NC(=O)c4ccccc4C(=O)O)ccc2c3=O)cc1
InChIInChI=1S/C27H21N3O4/c1-16-6-8-17(9-7-16)14-18-12-13-30-24(18)29-23-15-19(10-11-22(23)26(30)32)28-25(31)20-4-2-3-5-21(20)27(33)34/h2-11,14-15H,12-13H2,1H3,(H,28,31)(H,33,34)/b18-14+
InChIKeySKPWQSILMBSEAU-NBVRZTHBSA-N
XLogP4.60
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid (CID 70456881) is 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid is Cc1ccc(/C=C2\CCn3c2nc2cc(NC(=O)c4ccccc4C(=O)O)ccc2c3=O)cc1.
What is the InChIKey of 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid?
The InChIKey is SKPWQSILMBSEAU-NBVRZTHBSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-16-6-8-17(9-7-16)14-18-12-13-30-24(18)29-23-15-19(10-11-22(23)26(30)32)28-25(31)20-4-2-3-5-21(20)27(33)34/h2-11,14-15H,12-13H2,1H3,(H,28,31)(H,33,34)/b18-14+.
What are the key properties of 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid?
2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid has a molecular weight of 451.48 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-3-[(4-methylphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-6-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 70456881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).