ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate

C26H24N2O3 — CID 132534524

IUPACethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](c3ccccc3)N(c3ccccc3)[C@H]1c1ccccc1NC2=O
InChIInChI=1S/C26H24N2O3/c1-2-31-25(30)26-17-22(18-11-5-3-6-12-18)28(19-13-7-4-8-14-19)23(26)20-15-9-10-16-21(20)27-24(26)29/h3-16,22-23H,2,17H2,1H3,(H,27,29)/t22-,23-,26+/m0/s1
InChIKeyPIIBGFCFMSQEBF-JCYRPKCISA-N
MW412.49 g/mol
LogP4.88
Rot. Bonds4

About ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate

ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate (PubChem CID 132534524) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate
PubChem CID132534524
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Nameethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate
SMILESCCOC(=O)[C@]12C[C@@H](c3ccccc3)N(c3ccccc3)[C@H]1c1ccccc1NC2=O
InChIInChI=1S/C26H24N2O3/c1-2-31-25(30)26-17-22(18-11-5-3-6-12-18)28(19-13-7-4-8-14-19)23(26)20-15-9-10-16-21(20)27-24(26)29/h3-16,22-23H,2,17H2,1H3,(H,27,29)/t22-,23-,26+/m0/s1
InChIKeyPIIBGFCFMSQEBF-JCYRPKCISA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate?
The IUPAC name of ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate (CID 132534524) is ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate.
What is the SMILES notation for ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate?
The canonical SMILES for ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate is CCOC(=O)[C@]12C[C@@H](c3ccccc3)N(c3ccccc3)[C@H]1c1ccccc1NC2=O.
What is the InChIKey of ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate?
The InChIKey is PIIBGFCFMSQEBF-JCYRPKCISA-N. The full InChI is InChI=1S/C26H24N2O3/c1-2-31-25(30)26-17-22(18-11-5-3-6-12-18)28(19-13-7-4-8-14-19)23(26)20-15-9-10-16-21(20)27-24(26)29/h3-16,22-23H,2,17H2,1H3,(H,27,29)/t22-,23-,26+/m0/s1.
What are the key properties of ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate?
ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate has a molecular weight of 412.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aR,9bS)-4-oxo-1,2-diphenyl-2,3,5,9b-tetrahydropyrrolo[3,2-c]quinoline-3a-carboxylate is sourced from PubChem (CID 132534524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).