methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

C20H20N2O4 — CID 18557412

IUPACmethyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)ccc21
InChIInChI=1S/C20H20N2O4/c1-26-20(25)21-8-2-3-11-10-14(6-7-15(11)21)22-18(23)16-12-4-5-13(9-12)17(16)19(22)24/h4-7,10,12-13,16-17H,2-3,8-9H2,1H3/t12-,13-,16+,17+/m1/s1
InChIKeyXVVQDTGGYZKKAW-OMNBBPDLSA-N
MW352.39 g/mol
LogP2.52
Rot. Bonds1

About methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate

methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 18557412) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID18557412
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1CCCc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)ccc21
InChIInChI=1S/C20H20N2O4/c1-26-20(25)21-8-2-3-11-10-14(6-7-15(11)21)22-18(23)16-12-4-5-13(9-12)17(16)19(22)24/h4-7,10,12-13,16-17H,2-3,8-9H2,1H3/t12-,13-,16+,17+/m1/s1
InChIKeyXVVQDTGGYZKKAW-OMNBBPDLSA-N
XLogP2.52
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 18557412) is methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1CCCc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C3)ccc21.
What is the InChIKey of methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is XVVQDTGGYZKKAW-OMNBBPDLSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-26-20(25)21-8-2-3-11-10-14(6-7-15(11)21)22-18(23)16-12-4-5-13(9-12)17(16)19(22)24/h4-7,10,12-13,16-17H,2-3,8-9H2,1H3/t12-,13-,16+,17+/m1/s1.
What are the key properties of methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 18557412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).