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

C19H30N2O2 — CID 66794814

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C19H30N2O2/c22-18(20-12-4-1-5-13-20)9-6-10-19(23)21-14-11-16-7-2-3-8-17(16)15-21/h8,16H,1-7,9-15H2
InChIKeyMWHFVIBDJWGHIE-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.13
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione (PubChem CID 66794814) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione
PubChem CID66794814
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione
SMILESO=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCCCC1
InChIInChI=1S/C19H30N2O2/c22-18(20-12-4-1-5-13-20)9-6-10-19(23)21-14-11-16-7-2-3-8-17(16)15-21/h8,16H,1-7,9-15H2
InChIKeyMWHFVIBDJWGHIE-UHFFFAOYSA-N
XLogP3.13
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.13
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-piperidin-1-ylpentane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

Cambridge id 6578492
CID 3655508
2-Allyl-9-(3-cyclohexen-1-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72847112
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-(3,4,4a,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
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)-5-piperidin-1-ylpentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione (CID 66794814) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione is O=C(CCCC(=O)N1CCC2CCCC=C2C1)N1CCCCC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione?
The InChIKey is MWHFVIBDJWGHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c22-18(20-12-4-1-5-13-20)9-6-10-19(23)21-14-11-16-7-2-3-8-17(16)15-21/h8,16H,1-7,9-15H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-5-piperidin-1-ylpentane-1,5-dione has a molecular weight of 318.46 g/mol, XLogP of 3.13, 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-piperidin-1-ylpentane-1,5-dione is sourced from PubChem (CID 66794814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).