2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid

C14H14N2O4 — CID 28819151

IUPAC2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)O
InChIInChI=1S/C14H14N2O4/c1-14-7-6-11(17)16(14)10-5-3-2-4-9(10)13(20)15(14)8-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyUZCYJZNYWPMFAB-AWEZNQCLSA-N
MW274.28 g/mol
LogP1.07
Rot. Bonds2

About 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid

2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid (PubChem CID 28819151) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
PubChem CID28819151
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid
SMILESC[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)O
InChIInChI=1S/C14H14N2O4/c1-14-7-6-11(17)16(14)10-5-3-2-4-9(10)13(20)15(14)8-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyUZCYJZNYWPMFAB-AWEZNQCLSA-N
XLogP1.07
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,6-difluorophenyl)acetamide
CID 55604936
2-[(3aR)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]-N-(2,6-diethylphenyl)acetamide
CID 38688207
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N'-pyrimidin-2-ylacetohydrazide
CID 55631735
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(cyclohexylmethyl)acetamide
CID 75414434
3a-methyl-4-[2-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-2-oxoethyl]-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 55607692
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(1-methyl-6-oxo-3-pyridinyl)acetamide
CID 154737081
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 55578333
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(2,4-dimethylphenyl)acetamide
CID 55584564
4-[2-(4-amino-3,3-dimethylpiperidin-1-yl)-2-oxoethyl]-3a-methyl-2,3-dihydropyrrolo[1,2-a]quinazoline-1,5-dione
CID 120820123
N'-[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]pyridine-2-carbohydrazide
CID 55578331
2-[2-[[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]amino]phenyl]acetamide
CID 55670080
1-[2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)acetyl]-N-phenylpiperidine-4-carboxamide
CID 55607266

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid (CID 28819151) is 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid is C[C@@]12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)O.
What is the InChIKey of 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid?
The InChIKey is UZCYJZNYWPMFAB-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-14-7-6-11(17)16(14)10-5-3-2-4-9(10)13(20)15(14)8-12(18)19/h2-5H,6-8H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid?
2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS)-3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl]acetic acid is sourced from PubChem (CID 28819151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).