(3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H23N3O4 — CID 133133742

IUPAC(3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(C(=O)c3cccc4c3NCCC4)C[C@@H]2C1=O
InChIInChI=1S/C19H23N3O4/c1-2-21-10-19(18(25)26)11-22(9-14(19)17(21)24)16(23)13-7-3-5-12-6-4-8-20-15(12)13/h3,5,7,14,20H,2,4,6,8-11H2,1H3,(H,25,26)/t14-,19+/m1/s1
InChIKeyMIEAFUXVJSEZEU-KUHUBIRLSA-N
MW357.41 g/mol
LogP1.05
Rot. Bonds3

About (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133133742) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133133742
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCN1C[C@]2(C(=O)O)CN(C(=O)c3cccc4c3NCCC4)C[C@@H]2C1=O
InChIInChI=1S/C19H23N3O4/c1-2-21-10-19(18(25)26)11-22(9-14(19)17(21)24)16(23)13-7-3-5-12-6-4-8-20-15(12)13/h3,5,7,14,20H,2,4,6,8-11H2,1H3,(H,25,26)/t14-,19+/m1/s1
InChIKeyMIEAFUXVJSEZEU-KUHUBIRLSA-N
XLogP1.05
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133133742) is (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCN1C[C@]2(C(=O)O)CN(C(=O)c3cccc4c3NCCC4)C[C@@H]2C1=O.
What is the InChIKey of (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is MIEAFUXVJSEZEU-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-2-21-10-19(18(25)26)11-22(9-14(19)17(21)24)16(23)13-7-3-5-12-6-4-8-20-15(12)13/h3,5,7,14,20H,2,4,6,8-11H2,1H3,(H,25,26)/t14-,19+/m1/s1.
What are the key properties of (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-ethyl-6-oxo-2-(1,2,3,4-tetrahydroquinoline-8-carbonyl)-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133133742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).