(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C17H13N2O5- — CID 7129362

IUPAC(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
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)/p-1/t17-/m0/s1
InChIKeyVYRSDMYXIBQWTJ-KRWDZBQOSA-M
MW325.30 g/mol
LogP0.51
Rot. Bonds3

About (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 7129362) has the molecular formula C17H13N2O5- and a molecular weight of 325.30 g/mol. Its IUPAC name is (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID7129362
Molecular FormulaC17H13N2O5-
Molecular Weight325.30 g/mol
Exact Mass325.08
IUPAC Name(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
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)/p-1/t17-/m0/s1
InChIKeyVYRSDMYXIBQWTJ-KRWDZBQOSA-M
XLogP0.51
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(3aR)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7129365
(3aR)-4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 7130605
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-(furan-2-ylmethyl)acetamide
CID 55578333
(3aR)-1,5-dioxo-4-prop-2-enyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylic acid
CID 7130692
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-(2-methylprop-2-enyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139009965
2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
4-benzyl-N-(3-imidazol-1-ylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 112809521
4-benzyl-N-(2-ethyl-2-hydroxybutyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 139003134
2-(furan-2-ylmethyl)-1-oxospiro[4H-isoquinoline-3,1'-cyclopentane]-4-carboxylic acid
CID 51049324

Frequently Asked Questions

What is the IUPAC name of (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 7129362) is (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is O=C1c2ccccc2N2C(=O)CC[C@]2(C(=O)[O-])N1Cc1ccco1.
What is the InChIKey of (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is VYRSDMYXIBQWTJ-KRWDZBQOSA-M. 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)/p-1/t17-/m0/s1.
What are the key properties of (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 325.30 g/mol, XLogP of 0.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4-(furan-2-ylmethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 7129362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).