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

C20H32N2O2 — CID 66794548

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CCCN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C20H32N2O2/c1-16-6-5-12-21(14-16)19(23)9-4-10-20(24)22-13-11-17-7-2-3-8-18(17)15-22/h8,16-17H,2-7,9-15H2,1H3
InChIKeyBXWWZURZVSLZSS-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.37
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione (PubChem CID 66794548) 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)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
PubChem CID66794548
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CCCN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C20H32N2O2/c1-16-6-5-12-21(14-16)19(23)9-4-10-20(24)22-13-11-17-7-2-3-8-18(17)15-22/h8,16-17H,2-7,9-15H2,1H3
InChIKeyBXWWZURZVSLZSS-UHFFFAOYSA-N
XLogP3.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.37
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)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

[1-(Cyclohex-3-en-1-ylmethyl)piperidin-4-yl](3-methylpiperidin-1-yl)methanone
CID 655246
2-Allyl-9-(3-cyclohexen-1-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847112
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-[1-(3-Cyclohexen-1-ylmethyl)-4-piperidinyl]propanoyl}-4-ethylpiperazine
CID 45236580
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
CID 66794066
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)pentane-1,5-dione
CID 66794105
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)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione
CID 66794165
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione (CID 66794548) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione is CC1CCCN(C(=O)CCCC(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione?
The InChIKey is BXWWZURZVSLZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-16-6-5-12-21(14-16)19(23)9-4-10-20(24)22-13-11-17-7-2-3-8-18(17)15-22/h8,16-17H,2-7,9-15H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione has a molecular weight of 332.49 g/mol, XLogP of 3.37, 4 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)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).