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

C19H31N3O2 — CID 66794165

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione
SMILESCN1CCN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C19H31N3O2/c1-20-12-14-21(15-13-20)18(23)9-4-10-19(24)22-11-5-7-16-6-2-3-8-17(16)22/h8,16H,2-7,9-15H2,1H3
InChIKeyXQUCOMMOMQVZFY-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.24
Rot. Bonds4

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione (PubChem CID 66794165) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione
PubChem CID66794165
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione
SMILESCN1CCN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C19H31N3O2/c1-20-12-14-21(15-13-20)18(23)9-4-10-19(24)22-11-5-7-16-6-2-3-8-17(16)22/h8,16H,2-7,9-15H2,1H3
InChIKeyXQUCOMMOMQVZFY-UHFFFAOYSA-N
XLogP2.24
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione with MolForge

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Launch Full Analysis

Related Compounds

1-Cyclopentyl-4A-(4-ethylpiperazine-1-carbonyl)-1,2,3,4,4A,5,6,7-octahydroquinolin-2-one
CID 91925192
1-ethyl-4a-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-3H-quinolin-2-one
CID 53015308
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-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
CID 66794117
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)-4-(3-methylpiperidin-1-yl)butane-1,4-dione
CID 66794153
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 66794156
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 66794298
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-hydroxypiperidin-1-yl)pentane-1,5-dione
CID 66794306
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-(4-methylpiperidin-1-yl)butane-1,4-dione
CID 66794322

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione (CID 66794165) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)pentane-1,5-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione is CN1CCN(C(=O)CCCC(=O)N2CCCC3CCCC=C32)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione?
The InChIKey is XQUCOMMOMQVZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-20-12-14-21(15-13-20)18(23)9-4-10-19(24)22-11-5-7-16-6-2-3-8-17(16)22/h8,16H,2-7,9-15H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-(4-methylpiperazin-1-yl)pentane-1,5-dione has a molecular weight of 333.48 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-(4-methylpiperazin-1-yl)pentane-1,5-dione is sourced from PubChem (CID 66794165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).