(1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

C20H18N2O3 — CID 68542059

IUPAC(1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCc1cc(=O)[nH]c2cc(N3C(=O)[C@@H]4[C@H]5C[C@H]([C@H]6C[C@H]65)[C@@H]4C3=O)ccc12
InChIInChI=1S/C20H18N2O3/c1-8-4-16(23)21-15-5-9(2-3-10(8)15)22-19(24)17-13-7-14(12-6-11(12)13)18(17)20(22)25/h2-5,11-14,17-18H,6-7H2,1H3,(H,21,23)/t11-,12+,13+,14-,17-,18+
InChIKeyBDXABLYVWICLID-XNQOWJOUSA-N
MW334.38 g/mol
LogP2.23
Rot. Bonds1

About (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione

(1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (PubChem CID 68542059) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
PubChem CID68542059
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
SMILESCc1cc(=O)[nH]c2cc(N3C(=O)[C@@H]4[C@H]5C[C@H]([C@H]6C[C@H]65)[C@@H]4C3=O)ccc12
InChIInChI=1S/C20H18N2O3/c1-8-4-16(23)21-15-5-9(2-3-10(8)15)22-19(24)17-13-7-14(12-6-11(12)13)18(17)20(22)25/h2-5,11-14,17-18H,6-7H2,1H3,(H,21,23)/t11-,12+,13+,14-,17-,18+
InChIKeyBDXABLYVWICLID-XNQOWJOUSA-N
XLogP2.23
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione with MolForge

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Related Compounds

(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
(1S,2R,6S,7R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 69152859
(1R,2R,6S,7S,8S,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544955
4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68546443
(1R,2R,6S,7S,8S,10R)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544159
(1S,6S,7S,8S,10R)-4-(3-chloro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 69106197
4-(4-chlorophenyl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 3560766
(1R,2S,6S,7R,8R,10S)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99732135
(1S,2S,6R,7S,8R,10R)-4-(3,4-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124731673
(1R,2R,6S,7S,8R,10S)-4-(3,5-dimethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68544064
(1R,2R,6S,7S,8R,10S)-4-(2-methyl-1-benzofuran-5-yl)-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 68548434
7-amino-4-methyl-1H-quinolin-2-one;benzene-1,3-diamine
CID 159619510

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione (CID 68542059) is (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is Cc1cc(=O)[nH]c2cc(N3C(=O)[C@@H]4[C@H]5C[C@H]([C@H]6C[C@H]65)[C@@H]4C3=O)ccc12.
What is the InChIKey of (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
The InChIKey is BDXABLYVWICLID-XNQOWJOUSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-8-4-16(23)21-15-5-9(2-3-10(8)15)22-19(24)17-13-7-14(12-6-11(12)13)18(17)20(22)25/h2-5,11-14,17-18H,6-7H2,1H3,(H,21,23)/t11-,12+,13+,14-,17-,18+.
What are the key properties of (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione?
(1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione has a molecular weight of 334.38 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S,10R)-4-(4-methyl-2-oxo-1H-quinolin-7-yl)-4-azatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione is sourced from PubChem (CID 68542059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).