[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone

C17H19BrN2O — CID 106839347

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone
SMILESCC(Br)C1CCN(C(=O)c2ccc3ncccc3c2)CC1
InChIInChI=1S/C17H19BrN2O/c1-12(18)13-6-9-20(10-7-13)17(21)15-4-5-16-14(11-15)3-2-8-19-16/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeyTVCGQDBWNLYRLE-UHFFFAOYSA-N
MW347.26 g/mol
LogP3.87
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone

[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone (PubChem CID 106839347) has the molecular formula C17H19BrN2O and a molecular weight of 347.26 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone
PubChem CID106839347
Molecular FormulaC17H19BrN2O
Molecular Weight347.26 g/mol
Exact Mass346.07
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone
SMILESCC(Br)C1CCN(C(=O)c2ccc3ncccc3c2)CC1
InChIInChI=1S/C17H19BrN2O/c1-12(18)13-6-9-20(10-7-13)17(21)15-4-5-16-14(11-15)3-2-8-19-16/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKeyTVCGQDBWNLYRLE-UHFFFAOYSA-N
XLogP3.87
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 53.87
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

[(3R)-3-aminopyrrolidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119412655
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205
[4-(cyclopropylmethylamino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 119624681
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-quinolin-6-ylmethanone
CID 70711968
[(3R)-3-ethyl-4-propan-2-ylpiperazin-1-yl]-quinolin-6-ylmethanone
CID 96574836
6-propan-2-yl-3-[[1-(quinoline-6-carbonyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126942069
1-pyrrolidin-1-yl-3-[1-(quinoline-6-carbonyl)piperidin-4-yl]propan-1-one
CID 42531267
[2-(1-aminoethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119437061
[4-[(6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-quinolin-6-ylmethanone
CID 126887578
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 106839277
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 106839146
[4-methyl-4-(methylamino)piperidin-1-yl]-quinolin-6-ylmethanone
CID 115304563

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone (CID 106839347) is [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone is CC(Br)C1CCN(C(=O)c2ccc3ncccc3c2)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone?
The InChIKey is TVCGQDBWNLYRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O/c1-12(18)13-6-9-20(10-7-13)17(21)15-4-5-16-14(11-15)3-2-8-19-16/h2-5,8,11-13H,6-7,9-10H2,1H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone?
[4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone has a molecular weight of 347.26 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 106839347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).