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

C17H27N3O2 — CID 66794544

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCN1CCN(C(=O)CC(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C17H27N3O2/c1-18-9-11-19(12-10-18)16(21)13-17(22)20-8-4-6-14-5-2-3-7-15(14)20/h7,14H,2-6,8-13H2,1H3
InChIKeyCNQBMWUVSBMHOI-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.46
Rot. Bonds2

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

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione (PubChem CID 66794544) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
PubChem CID66794544
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCN1CCN(C(=O)CC(=O)N2CCCC3CCCC=C32)CC1
InChIInChI=1S/C17H27N3O2/c1-18-9-11-19(12-10-18)16(21)13-17(22)20-8-4-6-14-5-2-3-7-15(14)20/h7,14H,2-6,8-13H2,1H3
InChIKeyCNQBMWUVSBMHOI-UHFFFAOYSA-N
XLogP1.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-chloroethanone
CID 66794369
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethanone
CID 68573045
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-sulfanylpropan-1-one
CID 87153995
1,2-bis(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)ethane-1,2-dione
CID 66794672
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-cyclooctyl-5-oxopentanamide
CID 123268617
N-[3-[4-(2-methylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123492861
N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-2-thiophen-2-ylacetamide
CID 66794253
N-(1-adamantyl)-6-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-6-oxohexanamide
CID 123493465
N-[3-[methyl(propyl)amino]-3-oxopropyl]-3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carboxamide
CID 123208252
1-[5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-benzylurea
CID 66795109
S-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl] 3,4,4a,5,6,7-hexahydro-2H-quinoline-1-carbothioate
CID 123651140
5-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-N-benzyl-N-[2-(dimethylamino)ethyl]-5-oxopentanamide
CID 123360631

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione (CID 66794544) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-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-(4-methylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione is CN1CCN(C(=O)CC(=O)N2CCCC3CCCC=C32)CC1.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is CNQBMWUVSBMHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-18-9-11-19(12-10-18)16(21)13-17(22)20-8-4-6-14-5-2-3-7-15(14)20/h7,14H,2-6,8-13H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 305.42 g/mol, XLogP of 1.46, 2 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)-3-(4-methylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 66794544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).