3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one

C20H23N3O4 — CID 72905786

IUPAC3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one
SMILESCOc1ccc2[nH]cc(C(=O)N3C[C@H]4CC[C@@H]3CN(C(C)=O)C4)c(=O)c2c1
InChIInChI=1S/C20H23N3O4/c1-12(24)22-9-13-3-4-14(11-22)23(10-13)20(26)17-8-21-18-6-5-15(27-2)7-16(18)19(17)25/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyYFBRGOSLLQAAIT-UONOGXRCSA-N
MW369.42 g/mol
LogP1.62
Rot. Bonds2

About 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one

3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one (PubChem CID 72905786) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one
PubChem CID72905786
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one
SMILESCOc1ccc2[nH]cc(C(=O)N3C[C@H]4CC[C@@H]3CN(C(C)=O)C4)c(=O)c2c1
InChIInChI=1S/C20H23N3O4/c1-12(24)22-9-13-3-4-14(11-22)23(10-13)20(26)17-8-21-18-6-5-15(27-2)7-16(18)19(17)25/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,21,25)/t13-,14+/m0/s1
InChIKeyYFBRGOSLLQAAIT-UONOGXRCSA-N
XLogP1.62
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one with MolForge

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Related Compounds

4-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2H-isoquinolin-1-one
CID 74234424
6-methoxy-4-oxo-1H-quinoline-3-carbonyl chloride
CID 172818183
(1S,5S)-6-(2,4-dimethoxybenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128191
6-methoxy-3-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decane-7-carbonyl]-1H-quinolin-4-one
CID 135107741
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methoxy-1H-quinolin-4-one
CID 91638334
6-methoxy-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 118792643
6-methoxy-4-oxo-1H-quinoline-3-carbohydrazide
CID 95233454
7-chloro-3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-quinolin-4-one
CID 72847364
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(6-methoxy-4-oxo-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 165427738
3-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-4-one
CID 51091748
(1R,5R)-N,N-dimethyl-6-(1-oxo-2H-isoquinoline-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72918973
6-methoxy-3-(pyridine-4-carbonyl)-1H-quinolin-4-one
CID 42585812

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one?
The IUPAC name of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one (CID 72905786) is 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one.
What is the SMILES notation for 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one?
The canonical SMILES for 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one is COc1ccc2[nH]cc(C(=O)N3C[C@H]4CC[C@@H]3CN(C(C)=O)C4)c(=O)c2c1.
What is the InChIKey of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one?
The InChIKey is YFBRGOSLLQAAIT-UONOGXRCSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-12(24)22-9-13-3-4-14(11-22)23(10-13)20(26)17-8-21-18-6-5-15(27-2)7-16(18)19(17)25/h5-8,13-14H,3-4,9-11H2,1-2H3,(H,21,25)/t13-,14+/m0/s1.
What are the key properties of 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one?
3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one has a molecular weight of 369.42 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-6-methoxy-1H-quinolin-4-one is sourced from PubChem (CID 72905786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).