(1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C19H18N2O3 — CID 68543201

IUPAC(1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(=O)[nH]c2cc(N3C(=O)[C@@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)ccc12
InChIInChI=1S/C19H18N2O3/c1-9-6-15(22)20-14-8-12(4-5-13(9)14)21-18(23)16-10-2-3-11(7-10)17(16)19(21)24/h4-6,8,10-11,16-17H,2-3,7H2,1H3,(H,20,22)/t10-,11+,16+,17-
InChIKeyXFJKGFGLMPJRPG-BRTARUFTSA-N
MW322.36 g/mol
LogP2.37
Rot. Bonds1

About (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 68543201) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID68543201
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCc1cc(=O)[nH]c2cc(N3C(=O)[C@@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)ccc12
InChIInChI=1S/C19H18N2O3/c1-9-6-15(22)20-14-8-12(4-5-13(9)14)21-18(23)16-10-2-3-11(7-10)17(16)19(21)24/h4-6,8,10-11,16-17H,2-3,7H2,1H3,(H,20,22)/t10-,11+,16+,17-
InChIKeyXFJKGFGLMPJRPG-BRTARUFTSA-N
XLogP2.37
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 68543201) is (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is Cc1cc(=O)[nH]c2cc(N3C(=O)[C@@H]4[C@H]5CC[C@H](C5)[C@@H]4C3=O)ccc12.
What is the InChIKey of (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is XFJKGFGLMPJRPG-BRTARUFTSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-9-6-15(22)20-14-8-12(4-5-13(9)14)21-18(23)16-10-2-3-11(7-10)17(16)19(21)24/h4-6,8,10-11,16-17H,2-3,7H2,1H3,(H,20,22)/t10-,11+,16+,17-.
What are the key properties of (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 322.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7S)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 68543201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).