(3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

C17H16N2O4 — CID 164692286

IUPAC(3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N3C[C@@H]4COC(=O)[C@@H]4C3)c2c1
InChIInChI=1S/C17H16N2O4/c1-9-2-3-14-11(4-9)12(5-15(20)18-14)16(21)19-6-10-8-23-17(22)13(10)7-19/h2-5,10,13H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyYWGHMJUVINVUJQ-ZWNOBZJWSA-N
MW312.32 g/mol
LogP1.08
Rot. Bonds1

About (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one

(3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (PubChem CID 164692286) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
PubChem CID164692286
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Name(3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
SMILESCc1ccc2[nH]c(=O)cc(C(=O)N3C[C@@H]4COC(=O)[C@@H]4C3)c2c1
InChIInChI=1S/C17H16N2O4/c1-9-2-3-14-11(4-9)12(5-15(20)18-14)16(21)19-6-10-8-23-17(22)13(10)7-19/h2-5,10,13H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1
InChIKeyYWGHMJUVINVUJQ-ZWNOBZJWSA-N
XLogP1.08
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The IUPAC name of (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one (CID 164692286) is (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one.
What is the SMILES notation for (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The canonical SMILES for (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is Cc1ccc2[nH]c(=O)cc(C(=O)N3C[C@@H]4COC(=O)[C@@H]4C3)c2c1.
What is the InChIKey of (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
The InChIKey is YWGHMJUVINVUJQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-9-2-3-14-11(4-9)12(5-15(20)18-14)16(21)19-6-10-8-23-17(22)13(10)7-19/h2-5,10,13H,6-8H2,1H3,(H,18,20)/t10-,13-/m1/s1.
What are the key properties of (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one?
(3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one has a molecular weight of 312.32 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(6-methyl-2-oxo-1H-quinoline-4-carbonyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one is sourced from PubChem (CID 164692286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).