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

C21H34N2O2 — CID 66794373

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CC(C)CN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C21H34N2O2/c1-16-13-17(2)15-22(14-16)20(24)10-5-11-21(25)23-12-6-8-18-7-3-4-9-19(18)23/h9,16-18H,3-8,10-15H2,1-2H3
InChIKeyMEVDQURAHLFYDJ-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.97
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione (PubChem CID 66794373) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
PubChem CID66794373
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CC(C)CN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C21H34N2O2/c1-16-13-17(2)15-22(14-16)20(24)10-5-11-21(25)23-12-6-8-18-7-3-4-9-19(18)23/h9,16-18H,3-8,10-15H2,1-2H3
InChIKeyMEVDQURAHLFYDJ-UHFFFAOYSA-N
XLogP3.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione (CID 66794373) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione is CC1CC(C)CN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
The InChIKey is MEVDQURAHLFYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-16-13-17(2)15-22(14-16)20(24)10-5-11-21(25)23-12-6-8-18-7-3-4-9-19(18)23/h9,16-18H,3-8,10-15H2,1-2H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione has a molecular weight of 346.52 g/mol, XLogP of 3.97, 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-2H-quinolin-1-yl)-5-(3,5-dimethylpiperidin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).