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

C18H28N2O2 — CID 66794953

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCCN(C(=O)CC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C18H28N2O2/c1-14-6-4-10-19(13-14)17(21)12-18(22)20-11-5-8-15-7-2-3-9-16(15)20/h9,14-15H,2-8,10-13H2,1H3
InChIKeyKGZMEOMQRZSCMB-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.94
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione (PubChem CID 66794953) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione
PubChem CID66794953
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione
SMILESCC1CCCN(C(=O)CC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C18H28N2O2/c1-14-6-4-10-19(13-14)17(21)12-18(22)20-11-5-8-15-7-2-3-9-16(15)20/h9,14-15H,2-8,10-13H2,1H3
InChIKeyKGZMEOMQRZSCMB-UHFFFAOYSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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)-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione (CID 66794953) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione is CC1CCCN(C(=O)CC(=O)N2CCCC3CCCC=C32)C1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is KGZMEOMQRZSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-14-6-4-10-19(13-14)17(21)12-18(22)20-11-5-8-15-7-2-3-9-16(15)20/h9,14-15H,2-8,10-13H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3-methylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 304.43 g/mol, XLogP of 2.94, 2 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)-3-(3-methylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 66794953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).