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

C20H32N2O2 — CID 66794066

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CCCN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C20H32N2O2/c1-16-7-5-13-21(15-16)19(23)11-4-12-20(24)22-14-6-9-17-8-2-3-10-18(17)22/h10,16-17H,2-9,11-15H2,1H3
InChIKeyDBVUFCZEWJOCPJ-UHFFFAOYSA-N
MW332.49 g/mol
LogP3.72
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione (PubChem CID 66794066) 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-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
PubChem CID66794066
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione
SMILESCC1CCCN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)C1
InChIInChI=1S/C20H32N2O2/c1-16-7-5-13-21(15-16)19(23)11-4-12-20(24)22-14-6-9-17-8-2-3-10-18(17)22/h10,16-17H,2-9,11-15H2,1H3
InChIKeyDBVUFCZEWJOCPJ-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
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-methylpiperidin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione (CID 66794066) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-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-methylpiperidin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione is CC1CCCN(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-methylpiperidin-1-yl)pentane-1,5-dione?
The InChIKey is DBVUFCZEWJOCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-16-7-5-13-21(15-16)19(23)11-4-12-20(24)22-14-6-9-17-8-2-3-10-18(17)22/h10,16-17H,2-9,11-15H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(3-methylpiperidin-1-yl)pentane-1,5-dione has a molecular weight of 332.49 g/mol, XLogP of 3.72, 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-methylpiperidin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).