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

C20H32N2O2 — CID 66794585

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
SMILESCC1CC(C)CN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C20H32N2O2/c1-15-11-16(2)13-22(12-15)20(24)8-7-19(23)21-10-9-17-5-3-4-6-18(17)14-21/h6,15-17H,3-5,7-14H2,1-2H3
InChIKeyHKIXDLULQYGJIY-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.23
Rot. Bonds3

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione (PubChem CID 66794585) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
PubChem CID66794585
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
SMILESCC1CC(C)CN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C20H32N2O2/c1-15-11-16(2)13-22(12-15)20(24)8-7-19(23)21-10-9-17-5-3-4-6-18(17)14-21/h6,15-17H,3-5,7-14H2,1-2H3
InChIKeyHKIXDLULQYGJIY-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
[1-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807303
[1-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 807307
[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 807309
[1-[[(1R)-cyclohex-3-en-1-yl]methyl]piperidin-4-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 807310
Cyclohex-4-ene-1,2 diylbis(piperidin-1-yl-methanone)
CID 264701
1-{3-[1-(1-Cyclohexen-1-ylacetyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 26324048
1-{3-[1-(1-Cyclohexen-1-ylcarbonyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 28356482
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(4-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794131

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione (CID 66794585) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione is CC1CC(C)CN(C(=O)CCC(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
The InChIKey is HKIXDLULQYGJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15-11-16(2)13-22(12-15)20(24)8-7-19(23)21-10-9-17-5-3-4-6-18(17)14-21/h6,15-17H,3-5,7-14H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 332.49 g/mol, XLogP of 3.23, 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-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 66794585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).