1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane

C22H35N3 — CID 145105875

IUPAC1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane
SMILESCC1Cc2cc(-c3cnn(C)c3)ccc2N(C)C1.CCCCCCC
InChIInChI=1S/C15H19N3.C7H16/c1-11-6-13-7-12(14-8-16-18(3)10-14)4-5-15(13)17(2)9-11;1-3-5-7-6-4-2/h4-5,7-8,10-11H,6,9H2,1-3H3;3-7H2,1-2H3
InChIKeyAFOAJTCJOQCNLZ-UHFFFAOYSA-N
MW341.54 g/mol
LogP5.69
Rot. Bonds5

About 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane

1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane (PubChem CID 145105875) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane.

Molecular Properties

Compound Name1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane
PubChem CID145105875
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane
SMILESCC1Cc2cc(-c3cnn(C)c3)ccc2N(C)C1.CCCCCCC
InChIInChI=1S/C15H19N3.C7H16/c1-11-6-13-7-12(14-8-16-18(3)10-14)4-5-15(13)17(2)9-11;1-3-5-7-6-4-2/h4-5,7-8,10-11H,6,9H2,1-3H3;3-7H2,1-2H3
InChIKeyAFOAJTCJOQCNLZ-UHFFFAOYSA-N
XLogP5.69
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexane;1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
CID 145091683
3-methoxy-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 121385700
(3R)-3-ethynyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 139398485
(3S)-3-ethyl-1-methyl-5-(1-methylpyrazol-4-yl)-2,3-dihydroindole
CID 121372758
[1-ethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]methanol
CID 145091312
(3R)-3-ethyl-6-(1-methylpyrazol-4-yl)-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382739
4-ethyl-1-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;pentane
CID 145091251
N-ethyl-6-(1-methylpyrazol-4-yl)-3-phenyl-N-propyl-3,4-dihydro-2H-quinolin-1-amine
CID 145091589
6-fluoro-1,3-dimethyl-3,4-dihydro-2H-quinoline
CID 139326271
1-hexan-3-yl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline
CID 139398312
6-(1-methylpyrazol-4-yl)-3-phenyl-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382684
(3R)-6-(1-methylpyrazol-4-yl)-3-phenyl-1-propan-2-yl-3,4-dihydro-2H-quinoline
CID 121382706

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane?
The IUPAC name of 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane (CID 145105875) is 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane.
What is the SMILES notation for 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane?
The canonical SMILES for 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane is CC1Cc2cc(-c3cnn(C)c3)ccc2N(C)C1.CCCCCCC.
What is the InChIKey of 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane?
The InChIKey is AFOAJTCJOQCNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3.C7H16/c1-11-6-13-7-12(14-8-16-18(3)10-14)4-5-15(13)17(2)9-11;1-3-5-7-6-4-2/h4-5,7-8,10-11H,6,9H2,1-3H3;3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane?
1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane has a molecular weight of 341.54 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline;heptane is sourced from PubChem (CID 145105875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).