acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane

C25H36N4 — CID 145091183

IUPACacetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane
SMILESC#C.CCCCCCCC.CN1CCCc2cc(-c3cnn(C)c3)c(C#N)cc21
InChIInChI=1S/C15H16N4.C8H18.C2H2/c1-18-5-3-4-11-6-14(12(8-16)7-15(11)18)13-9-17-19(2)10-13;1-3-5-7-8-6-4-2;1-2/h6-7,9-10H,3-5H2,1-2H3;3-8H2,1-2H3;1-2H
InChIKeySQDPRJJCQPIUDC-UHFFFAOYSA-N
MW392.59 g/mol
LogP5.96
Rot. Bonds6

About acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane

acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane (PubChem CID 145091183) has the molecular formula C25H36N4 and a molecular weight of 392.59 g/mol. Its IUPAC name is acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane.

Molecular Properties

Compound Nameacetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane
PubChem CID145091183
Molecular FormulaC25H36N4
Molecular Weight392.59 g/mol
Exact Mass392.29
IUPAC Nameacetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane
SMILESC#C.CCCCCCCC.CN1CCCc2cc(-c3cnn(C)c3)c(C#N)cc21
InChIInChI=1S/C15H16N4.C8H18.C2H2/c1-18-5-3-4-11-6-14(12(8-16)7-15(11)18)13-9-17-19(2)10-13;1-3-5-7-8-6-4-2;1-2/h6-7,9-10H,3-5H2,1-2H3;3-8H2,1-2H3;1-2H
InChIKeySQDPRJJCQPIUDC-UHFFFAOYSA-N
XLogP5.96
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

acetylene;1,4-dimethyl-7-(1-methylpyrazol-4-yl)-2,3-dihydroquinoxaline-6-carbonitrile
CID 145091106
7-methoxy-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 121385724
6-(1,3-dimethylpyrazol-4-yl)-1-methyl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 121373178
7-cyclopropyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 121372752
1-methyl-6-(1-methylpyrazol-4-yl)-7-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 121385853
hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
CID 145091683
ethane;6-(1-ethylpyrazol-4-yl)-1,7-dimethyl-3,4-dihydro-2H-quinoline
CID 176986429
6-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
CID 121385606
ethane;1-methyl-7-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 145058420
1-methyl-6-pyrimidin-4-yl-3,4-dihydro-2H-quinoline-7-carbonitrile
CID 121385708
7-(difluoromethoxy)-1-hexan-2-yl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 162575743
5-fluoro-1-methyl-6-(1-methylpyrazol-4-yl)-2,3-dihydroindole
CID 121385729

Frequently Asked Questions

What is the IUPAC name of acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane?
The IUPAC name of acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane (CID 145091183) is acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane.
What is the SMILES notation for acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane?
The canonical SMILES for acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane is C#C.CCCCCCCC.CN1CCCc2cc(-c3cnn(C)c3)c(C#N)cc21.
What is the InChIKey of acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane?
The InChIKey is SQDPRJJCQPIUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4.C8H18.C2H2/c1-18-5-3-4-11-6-14(12(8-16)7-15(11)18)13-9-17-19(2)10-13;1-3-5-7-8-6-4-2;1-2/h6-7,9-10H,3-5H2,1-2H3;3-8H2,1-2H3;1-2H.
What are the key properties of acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane?
acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane has a molecular weight of 392.59 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-7-carbonitrile;octane is sourced from PubChem (CID 145091183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).