4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline

C20H24N4 — CID 46952906

IUPAC4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
SMILESCn1ccc(C2CCCCCN2Cc2ccnc3ccccc23)n1
InChIInChI=1S/C20H24N4/c1-23-14-11-19(22-23)20-9-3-2-6-13-24(20)15-16-10-12-21-18-8-5-4-7-17(16)18/h4-5,7-8,10-12,14,20H,2-3,6,9,13,15H2,1H3
InChIKeyBKTMPMFMIUSJOI-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.09
Rot. Bonds3

About 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline

4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline (PubChem CID 46952906) has the molecular formula C20H24N4 and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
PubChem CID46952906
Molecular FormulaC20H24N4
Molecular Weight320.44 g/mol
Exact Mass320.20
IUPAC Name4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline
SMILESCn1ccc(C2CCCCCN2Cc2ccnc3ccccc23)n1
InChIInChI=1S/C20H24N4/c1-23-14-11-19(22-23)20-9-3-2-6-13-24(20)15-16-10-12-21-18-8-5-4-7-17(16)18/h4-5,7-8,10-12,14,20H,2-3,6,9,13,15H2,1H3
InChIKeyBKTMPMFMIUSJOI-UHFFFAOYSA-N
XLogP4.09
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,3-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952896
(2R)-1-[(3,5-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 92567229
4-[[2-(bromomethyl)azepan-1-yl]methyl]quinoline
CID 116638308
1-[(3-fluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952888
1-[(3,4-difluorophenyl)methyl]-2-(1-methylpyrazol-3-yl)azepane
CID 46952899
2,6-dimethoxy-4-[[(2S)-2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]phenol
CID 92567225
methyl (2R)-1-(quinolin-4-ylmethyl)piperidine-2-carboxylate
CID 115537863
[(2R)-1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79240208
[1-(quinolin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 79241362
(3aS,9aR)-1-(quinolin-4-ylmethyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocine
CID 110136397
4-[2-(2-tert-butylpiperidin-1-yl)ethyl]quinoline
CID 173202252
8-methyl-3-[[2-(1-methylpyrazol-3-yl)piperidin-1-yl]methyl]-1H-quinolin-2-one
CID 56752979

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline?
The IUPAC name of 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline (CID 46952906) is 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline.
What is the SMILES notation for 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline?
The canonical SMILES for 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline is Cn1ccc(C2CCCCCN2Cc2ccnc3ccccc23)n1.
What is the InChIKey of 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline?
The InChIKey is BKTMPMFMIUSJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-23-14-11-19(22-23)20-9-3-2-6-13-24(20)15-16-10-12-21-18-8-5-4-7-17(16)18/h4-5,7-8,10-12,14,20H,2-3,6,9,13,15H2,1H3.
What are the key properties of 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline?
4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline has a molecular weight of 320.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-methylpyrazol-3-yl)azepan-1-yl]methyl]quinoline is sourced from PubChem (CID 46952906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).