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

C17H26N2O2 — CID 66794856

IUPAC1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CCCN(C(=O)C(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C17H26N2O2/c1-13-5-4-9-18(11-13)16(20)17(21)19-10-8-14-6-2-3-7-15(14)12-19/h7,13-14H,2-6,8-12H2,1H3
InChIKeyQOFULXIHTLDLAY-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.20
Rot. Bonds

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

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 66794856) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
PubChem CID66794856
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
SMILESCC1CCCN(C(=O)C(=O)N2CCC3CCCC=C3C2)C1
InChIInChI=1S/C17H26N2O2/c1-13-5-4-9-18(11-13)16(20)17(21)19-10-8-14-6-2-3-7-15(14)12-19/h7,13-14H,2-6,8-12H2,1H3
InChIKeyQOFULXIHTLDLAY-UHFFFAOYSA-N
XLogP2.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-aminoethanone
CID 66795103
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-propan-2-ylurea
CID 66794354
N-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123970930
1-(3,5-dimethylpiperidin-1-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione
CID 108520535
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)ethanone
CID 123819684
1-[2-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-cycloheptylurea
CID 66794822
1-[2-[4-(3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carbonyl)-1,3-thiazol-2-yl]phenyl]ethanone
CID 68683050
1-(3-methylpiperidin-1-yl)-2-[4-[(4-methyl-2-pyridinyl)oxy]piperidin-1-yl]ethane-1,2-dione
CID 136536818
methyl 2-(3-methylpiperidin-1-yl)-2-oxoacetate
CID 75480937
3,5,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 154144585
3-methylpiperidine-1-carboxylic acid
CID 22047728
N-[3-(cycloheptylcarbamoylamino)propyl]-3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxamide
CID 123837159

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione (CID 66794856) is 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione is CC1CCCN(C(=O)C(=O)N2CCC3CCCC=C3C2)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is QOFULXIHTLDLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-5-4-9-18(11-13)16(20)17(21)19-10-8-14-6-2-3-7-15(14)12-19/h7,13-14H,2-6,8-12H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione?
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 290.41 g/mol, XLogP of 2.20, 0 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)-2-(3-methylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 66794856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).