4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid

C19H16N2O4 — CID 4962334

IUPAC4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C1c2ccccc2N2C(=O)CCC2(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25)
InChIKeyMTCHGDJCSLRYII-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.25
Rot. Bonds3

About 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid

4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (PubChem CID 4962334) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
PubChem CID4962334
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C1c2ccccc2N2C(=O)CCC2(C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25)
InChIKeyMTCHGDJCSLRYII-UHFFFAOYSA-N
XLogP2.25
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-1-((S)-5-amino-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanamido)-5-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 16403870
1-(2-oxo-2-phenylethyl)-3-(tetrahydrofuran-2-ylmethyl)quinazoline-2,4(1H,3H)-dione
CID 3245606
4-cyclopropyl-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 4962525
1,5-dioxo-4-(prop-2-en-1-yl)-1H,2H,3H,3aH,4H,5H-pyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 16226715
(S)-1-((S)-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanamido)propanoyl)pyrrolidine-2-carboxylic acid
CID 16404243
(S)-1-((S)-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanamido)-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16404772
(S)-1-((S)-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanamido)-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 16404777
(R)-1-((S)-2-((S)-2-(2,4-dioxo-1,2-dihydroquinazolin-3(4H)-yl)-3-phenylpropanamido)-4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 16404653
(2S)-1-[2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 145950536
(1-Methyl-2,4-dioxo-1,4-dihydro-2H-quinazolin-3-yl)-acetic acid
CID 3043467
4-(2-methoxyethyl)-1,5-dioxo-1H,2H,3H,3aH,4H,5H-pyrrolo(1,2-a)quinazoline-3a-carboxylic acid
CID 4962768
4-isobutyl-1,5-dioxo-2,3,4,5-tetrahydropyrrolo[1,2-a]quinazoline-3a(1H)-carboxylic acid
CID 16226704

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The IUPAC name of 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (CID 4962334) is 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.
What is the SMILES notation for 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The canonical SMILES for 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid is O=C1c2ccccc2N2C(=O)CCC2(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The InChIKey is MTCHGDJCSLRYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-16-10-11-19(18(24)25)20(12-13-6-2-1-3-7-13)17(23)14-8-4-5-9-15(14)21(16)19/h1-9H,10-12H2,(H,24,25).
What are the key properties of 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid has a molecular weight of 336.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid is sourced from PubChem (CID 4962334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).