(1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H16N2O2 — CID 7070628

IUPAC(1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccnc2c(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cccc12
InChIInChI=1S/C19H16N2O2/c1-10-7-8-20-17-13(10)3-2-4-14(17)21-18(22)15-11-5-6-12(9-11)16(15)19(21)23/h2-8,11-12,15-16H,9H2,1H3/t11-,12+,15-,16+
InChIKeyOMDOANCHDHLPKH-HMEQZMJYSA-N
MW304.35 g/mol
LogP2.85
Rot. Bonds1

About (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7070628) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID7070628
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccnc2c(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cccc12
InChIInChI=1S/C19H16N2O2/c1-10-7-8-20-17-13(10)3-2-4-14(17)21-18(22)15-11-5-6-12(9-11)16(15)19(21)23/h2-8,11-12,15-16H,9H2,1H3/t11-,12+,15-,16+
InChIKeyOMDOANCHDHLPKH-HMEQZMJYSA-N
XLogP2.85
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7070628) is (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccnc2c(N3C(=O)[C@@H]4[C@H](C3=O)[C@@H]3C=C[C@H]4C3)cccc12.
What is the InChIKey of (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OMDOANCHDHLPKH-HMEQZMJYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-10-7-8-20-17-13(10)3-2-4-14(17)21-18(22)15-11-5-6-12(9-11)16(15)19(21)23/h2-8,11-12,15-16H,9H2,1H3/t11-,12+,15-,16+.
What are the key properties of (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 304.35 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7070628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).