[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone

C20H21BrClN3O — CID 133309019

IUPAC[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCc3cccc(Br)c3C2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C20H21BrClN3O/c21-17-6-4-5-14-7-10-25(13-16(14)17)19-18(22)11-15(12-23-19)20(26)24-8-2-1-3-9-24/h4-6,11-12H,1-3,7-10,13H2
InChIKeyKWQVVPCSQYYWNT-UHFFFAOYSA-N
MW434.77 g/mol
LogP4.69
Rot. Bonds2

About [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone

[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone (PubChem CID 133309019) has the molecular formula C20H21BrClN3O and a molecular weight of 434.77 g/mol. Its IUPAC name is [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
PubChem CID133309019
Molecular FormulaC20H21BrClN3O
Molecular Weight434.77 g/mol
Exact Mass433.06
IUPAC Name[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
SMILESO=C(c1cnc(N2CCc3cccc(Br)c3C2)c(Cl)c1)N1CCCCC1
InChIInChI=1S/C20H21BrClN3O/c21-17-6-4-5-14-7-10-25(13-16(14)17)19-18(22)11-15(12-23-19)20(26)24-8-2-1-3-9-24/h4-6,11-12H,1-3,7-10,13H2
InChIKeyKWQVVPCSQYYWNT-UHFFFAOYSA-N
XLogP4.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.77
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[5-chloro-6-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133450569
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 133270887
[5-chloro-6-[4-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 167831126
[4-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 56584912
[5-chloro-6-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133327550
[6-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone
CID 133322869
[5-chloro-6-[4-[(6-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 10319071
[5-chloro-6-(4-cyclopentylpiperazin-1-yl)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270898
(5-chloro-6-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl-3-pyridinyl)-pyrrolidin-1-ylmethanone
CID 10046387
[6-(5-bromo-1,3-dihydroisoindol-2-yl)-5-chloro-3-pyridinyl]-morpholin-4-ylmethanone
CID 133471711
[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109225533
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397

Frequently Asked Questions

What is the IUPAC name of [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone?
The IUPAC name of [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone (CID 133309019) is [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone?
The canonical SMILES for [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone is O=C(c1cnc(N2CCc3cccc(Br)c3C2)c(Cl)c1)N1CCCCC1.
What is the InChIKey of [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone?
The InChIKey is KWQVVPCSQYYWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3O/c21-17-6-4-5-14-7-10-25(13-16(14)17)19-18(22)11-15(12-23-19)20(26)24-8-2-1-3-9-24/h4-6,11-12H,1-3,7-10,13H2.
What are the key properties of [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone?
[6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone has a molecular weight of 434.77 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-5-chloro-3-pyridinyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 133309019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).