(3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone

C16H17BrN2O — CID 102962196

IUPAC(3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone
SMILESCC1CCN(C(=O)c2ccnc3ccccc23)CC1Br
InChIInChI=1S/C16H17BrN2O/c1-11-7-9-19(10-14(11)17)16(20)13-6-8-18-15-5-3-2-4-12(13)15/h2-6,8,11,14H,7,9-10H2,1H3
InChIKeyWSNCWWRSNIBVBB-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.48
Rot. Bonds1

About (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone

(3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone (PubChem CID 102962196) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone.

Molecular Properties

Compound Name(3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone
PubChem CID102962196
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name(3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone
SMILESCC1CCN(C(=O)c2ccnc3ccccc23)CC1Br
InChIInChI=1S/C16H17BrN2O/c1-11-7-9-19(10-14(11)17)16(20)13-6-8-18-15-5-3-2-4-12(13)15/h2-6,8,11,14H,7,9-10H2,1H3
InChIKeyWSNCWWRSNIBVBB-UHFFFAOYSA-N
XLogP3.48
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-(methylamino)piperidin-1-yl]-quinolin-4-ylmethanone
CID 114498251
(4-bromopiperidin-1-yl)-quinolin-5-ylmethanone
CID 80661755
(3-ethyl-4-hydroxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 114509956
[3-(2-aminoethyl)pyrrolidin-1-yl]-quinolin-5-ylmethanone
CID 114802065
ethyl 4-(quinoline-4-carbonyl)piperazine-1-carboxylate
CID 110694883
(3-amino-5-methylpiperidin-1-yl)-quinolin-5-ylmethanone
CID 79992741
(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102962324
(3-bromo-4-methylpiperidin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 102962456
(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-quinolin-4-ylmethanone
CID 154566115
(3-bromo-4-methylpiperidin-1-yl)-(furan-3-yl)methanone
CID 102962435
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-quinolin-4-ylmethanone
CID 72843426
(3-bromo-4-methylpiperidin-1-yl)-(3,6-dimethylpyridazin-4-yl)methanone
CID 102962420

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone?
The IUPAC name of (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone (CID 102962196) is (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone.
What is the SMILES notation for (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone?
The canonical SMILES for (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone is CC1CCN(C(=O)c2ccnc3ccccc23)CC1Br.
What is the InChIKey of (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone?
The InChIKey is WSNCWWRSNIBVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-11-7-9-19(10-14(11)17)16(20)13-6-8-18-15-5-3-2-4-12(13)15/h2-6,8,11,14H,7,9-10H2,1H3.
What are the key properties of (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone?
(3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone has a molecular weight of 333.23 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methylpiperidin-1-yl)-quinolin-4-ylmethanone is sourced from PubChem (CID 102962196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).