1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one

C20H25N3O2 — CID 9489683

IUPAC1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
SMILESO=C(CCn1ncc(=O)c2ccccc21)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25N3O2/c24-19-14-21-23(18-10-4-2-8-16(18)19)13-11-20(25)22-12-5-7-15-6-1-3-9-17(15)22/h2,4,8,10,14-15,17H,1,3,5-7,9,11-13H2/t15-,17-/m0/s1
InChIKeySZQDWZRIHZHXEE-RDJZCZTQSA-N
MW339.44 g/mol
LogP2.97
Rot. Bonds3

About 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one

1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one (PubChem CID 9489683) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
PubChem CID9489683
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
SMILESO=C(CCn1ncc(=O)c2ccccc21)N1CCC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25N3O2/c24-19-14-21-23(18-10-4-2-8-16(18)19)13-11-20(25)22-12-5-7-15-6-1-3-9-17(15)22/h2,4,8,10,14-15,17H,1,3,5-7,9,11-13H2/t15-,17-/m0/s1
InChIKeySZQDWZRIHZHXEE-RDJZCZTQSA-N
XLogP2.97
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one with MolForge

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Related Compounds

1-[3-[(2S)-2-cyclopentylpyrrolidin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 94637302
1-[3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-oxopropyl]cinnolin-4-one
CID 94643325
1-[3-oxo-3-[(2S)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]propyl]cinnolin-4-one
CID 51926193
1-[3-(4-oxocinnolin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 126776520
3-indazol-1-yl-1-[(2S)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]piperidin-1-yl]propan-1-one
CID 125019809
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
1-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]cinnolin-4-one
CID 120815195
1-[(2S)-2-[1-[2-(2-fluorophenyl)acetyl]piperidin-4-yl]piperidin-1-yl]-3-indazol-1-ylpropan-1-one
CID 129453393
1-[2-[2-(2-chlorophenyl)pyrrolidin-1-yl]-2-oxoethyl]cinnolin-4-one
CID 87028056
1-[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl]cinnolin-4-one
CID 17495969
1-[3-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one
CID 9488517
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one?
The IUPAC name of 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one (CID 9489683) is 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one.
What is the SMILES notation for 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one?
The canonical SMILES for 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one is O=C(CCn1ncc(=O)c2ccccc21)N1CCC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one?
The InChIKey is SZQDWZRIHZHXEE-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-19-14-21-23(18-10-4-2-8-16(18)19)13-11-20(25)22-12-5-7-15-6-1-3-9-17(15)22/h2,4,8,10,14-15,17H,1,3,5-7,9,11-13H2/t15-,17-/m0/s1.
What are the key properties of 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one?
1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one has a molecular weight of 339.44 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-oxopropyl]cinnolin-4-one is sourced from PubChem (CID 9489683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).