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

C19H16N2O4 — CID 7129097

IUPAC(3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C1c2ccccc2N2C(=O)CC[C@@]2(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)/t19-/m1/s1
InChIKeyMTCHGDJCSLRYII-LJQANCHMSA-N
MW336.35 g/mol
LogP2.25
Rot. Bonds3

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

(3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (PubChem CID 7129097) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
PubChem CID7129097
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Name(3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C1c2ccccc2N2C(=O)CC[C@@]2(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)/t19-/m1/s1
InChIKeyMTCHGDJCSLRYII-LJQANCHMSA-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

Analyze (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid with MolForge

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Related Compounds

(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7129365
4-benzyl-N-methyl-1,5-dioxo-N-phenyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112773303
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7130692
4-benzyl-N-(2-methylprop-2-enyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139009965
4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42891612
4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139003134
4-benzyl-N-methyl-1,5-dioxo-N-(3,3,3-trifluoropropyl)-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139003142
4-benzyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112773348
4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112809521
(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7129364
(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7129362
(3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130605

Frequently Asked Questions

What is the IUPAC name of (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The IUPAC name of (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (CID 7129097) is (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.
What is the SMILES notation for (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The canonical SMILES for (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid is O=C1c2ccccc2N2C(=O)CC[C@@]2(C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The InChIKey is MTCHGDJCSLRYII-LJQANCHMSA-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)/t19-/m1/s1.
What are the key properties of (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
(3aR)-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 (3aR)-4-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid is sourced from PubChem (CID 7129097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).