1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione

C18H28N2O2 — CID 66795193

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C18H28N2O2/c21-17(19-11-4-1-5-12-19)8-9-18(22)20-13-10-15-6-2-3-7-16(15)14-20/h7,15H,1-6,8-14H2
InChIKeyLWOMYATVIPOMMF-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.74
Rot. Bonds3

About 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione (PubChem CID 66795193) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione
PubChem CID66795193
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C18H28N2O2/c21-17(19-11-4-1-5-12-19)8-9-18(22)20-13-10-15-6-2-3-7-16(15)14-20/h7,15H,1-6,8-14H2
InChIKeyLWOMYATVIPOMMF-UHFFFAOYSA-N
XLogP2.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione with MolForge

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Related Compounds

[1-[1-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 16187479
[1-(Cyclohex-3-en-1-ylmethyl)piperidin-4-yl](3-methylpiperidin-1-yl)methanone
CID 655246
Cambridge id 6578844
CID 2903559
Cambridge id 6578492
CID 3655508
Cyclohex-4-ene-1,2 diylbis(piperidin-1-yl-methanone)
CID 264701
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794131
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3-methylpiperidin-1-yl)butane-1,4-dione
CID 66794153
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 66794156
1,5-bis(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)pentane-1,5-dione
CID 66794168
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpiperidin-1-yl)ethane-1,2-dione
CID 66794203
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione
CID 66794205
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)hexane-1,6-dione
CID 66794251

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione (CID 66795193) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione is O=C(CCC(=O)N1CCC2CCCC=C2C1)N1CCCCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione?
The InChIKey is LWOMYATVIPOMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c21-17(19-11-4-1-5-12-19)8-9-18(22)20-13-10-15-6-2-3-7-16(15)14-20/h7,15H,1-6,8-14H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione has a molecular weight of 304.43 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 66795193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).