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

C17H14N2O5 — CID 7129365

IUPAC(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C1c2ccccc2N2C(=O)CC[C@@]2(C(=O)O)N1Cc1ccco1
InChIInChI=1S/C17H14N2O5/c20-14-7-8-17(16(22)23)18(10-11-4-3-9-24-11)15(21)12-5-1-2-6-13(12)19(14)17/h1-6,9H,7-8,10H2,(H,22,23)/t17-/m1/s1
InChIKeyVYRSDMYXIBQWTJ-QGZVFWFLSA-N
MW326.31 g/mol
LogP1.84
Rot. Bonds3

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

(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (PubChem CID 7129365) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
PubChem CID7129365
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
SMILESO=C1c2ccccc2N2C(=O)CC[C@@]2(C(=O)O)N1Cc1ccco1
InChIInChI=1S/C17H14N2O5/c20-14-7-8-17(16(22)23)18(10-11-4-3-9-24-11)15(21)12-5-1-2-6-13(12)19(14)17/h1-6,9H,7-8,10H2,(H,22,23)/t17-/m1/s1
InChIKeyVYRSDMYXIBQWTJ-QGZVFWFLSA-N
XLogP1.84
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-benzyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7129097
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7130692
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 55578333
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-methyl-1,5-dioxo-N-phenyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112773303
4-benzyl-N-(3,4-difluorophenyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 42891612
4-benzyl-N-(2-methylprop-2-enyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139009965
(3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130605
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130691
4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112809521

Frequently Asked Questions

What is the IUPAC name of (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The IUPAC name of (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid (CID 7129365) is (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid.
What is the SMILES notation for (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The canonical SMILES for (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid is O=C1c2ccccc2N2C(=O)CC[C@@]2(C(=O)O)N1Cc1ccco1.
What is the InChIKey of (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
The InChIKey is VYRSDMYXIBQWTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H14N2O5/c20-14-7-8-17(16(22)23)18(10-11-4-3-9-24-11)15(21)12-5-1-2-6-13(12)19(14)17/h1-6,9H,7-8,10H2,(H,22,23)/t17-/m1/s1.
What are the key properties of (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid?
(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid has a molecular weight of 326.31 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid is sourced from PubChem (CID 7129365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).