1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

C24H34N2O — CID 143469583

IUPAC1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
SMILESCC(=O)N1CC2CCCC(c3ccc(CCN4CCCC45CC5)cc3)C2C1
InChIInChI=1S/C24H34N2O/c1-18(27)25-16-21-4-2-5-22(23(21)17-25)20-8-6-19(7-9-20)10-15-26-14-3-11-24(26)12-13-24/h6-9,21-23H,2-5,10-17H2,1H3
InChIKeyOGKFNAMHSAVMPB-UHFFFAOYSA-N
MW366.55 g/mol
LogP4.22
Rot. Bonds4

About 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone

1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone (PubChem CID 143469583) has the molecular formula C24H34N2O and a molecular weight of 366.55 g/mol. Its IUPAC name is 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
PubChem CID143469583
Molecular FormulaC24H34N2O
Molecular Weight366.55 g/mol
Exact Mass366.27
IUPAC Name1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone
SMILESCC(=O)N1CC2CCCC(c3ccc(CCN4CCCC45CC5)cc3)C2C1
InChIInChI=1S/C24H34N2O/c1-18(27)25-16-21-4-2-5-22(23(21)17-25)20-8-6-19(7-9-20)10-15-26-14-3-11-24(26)12-13-24/h6-9,21-23H,2-5,10-17H2,1H3
InChIKeyOGKFNAMHSAVMPB-UHFFFAOYSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone with MolForge

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Related Compounds

[(3aR,4R,6aS)-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 69113733
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(oxan-4-yl)ethanone
CID 71197240
1-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]ethanone
CID 24966051
[(3aR,4R,6aS)-4-[4-[2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 71197253
4-(4-fluorophenyl)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 77324450
(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 110082220
1-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97493667
2-phenyl-4-[4-(2-pyrrolidin-1-ylethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 69112971
2-(2-fluoroethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 24966055
4-(4-cyclobutylphenyl)butan-2-one
CID 116506735
1-[(4-cyclopropylphenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 79976831
(3aS,4R,7aS)-2-methyl-4-[4-(trifluoromethyl)phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 154523475

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The IUPAC name of 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone (CID 143469583) is 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The canonical SMILES for 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone is CC(=O)N1CC2CCCC(c3ccc(CCN4CCCC45CC5)cc3)C2C1.
What is the InChIKey of 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
The InChIKey is OGKFNAMHSAVMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O/c1-18(27)25-16-21-4-2-5-22(23(21)17-25)20-8-6-19(7-9-20)10-15-26-14-3-11-24(26)12-13-24/h6-9,21-23H,2-5,10-17H2,1H3.
What are the key properties of 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone?
1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone has a molecular weight of 366.55 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-(4-azaspiro[2.4]heptan-4-yl)ethyl]phenyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]ethanone is sourced from PubChem (CID 143469583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).