1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane

C54H75BrN8O2Sn — CID 159451846

IUPAC1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccnn1C.Cn1cncc1-c1ccc2cnc(CC(=O)CN3CCCCC3)cc2c1.O=C(Cc1cc2cc(Br)ccc2cn1)CN1CCCCC1
InChIInChI=1S/C21H24N4O.C17H19BrN2O.C4H5N2.3C4H9.Sn/c1-24-15-22-13-21(24)16-5-6-17-12-23-19(10-18(17)9-16)11-20(26)14-25-7-3-2-4-8-25;18-15-5-4-13-11-19-16(9-14(13)8-15)10-17(21)12-20-6-2-1-3-7-20;1-6-4-2-3-5-6;3*1-3-4-2;/h5-6,9-10,12-13,15H,2-4,7-8,11,14H2,1H3;4-5,8-9,11H,1-3,6-7,10,12H2;2-3H,1H3;3*1,3-4H2,2H3;
InChIKeyLTMBCGBSIOZDBZ-UHFFFAOYSA-N
MW1066.86 g/mol
LogP11.30
Rot. Bonds19

About 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane

1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane (PubChem CID 159451846) has the molecular formula C54H75BrN8O2Sn and a molecular weight of 1066.86 g/mol. Its IUPAC name is 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane.

Molecular Properties

Compound Name1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane
PubChem CID159451846
Molecular FormulaC54H75BrN8O2Sn
Molecular Weight1066.86 g/mol
Exact Mass1066.42
IUPAC Name1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane
SMILESCCCC[Sn](CCCC)(CCCC)c1ccnn1C.Cn1cncc1-c1ccc2cnc(CC(=O)CN3CCCCC3)cc2c1.O=C(Cc1cc2cc(Br)ccc2cn1)CN1CCCCC1
InChIInChI=1S/C21H24N4O.C17H19BrN2O.C4H5N2.3C4H9.Sn/c1-24-15-22-13-21(24)16-5-6-17-12-23-19(10-18(17)9-16)11-20(26)14-25-7-3-2-4-8-25;18-15-5-4-13-11-19-16(9-14(13)8-15)10-17(21)12-20-6-2-1-3-7-20;1-6-4-2-3-5-6;3*1-3-4-2;/h5-6,9-10,12-13,15H,2-4,7-8,11,14H2,1H3;4-5,8-9,11H,1-3,6-7,10,12H2;2-3H,1H3;3*1,3-4H2,2H3;
InChIKeyLTMBCGBSIOZDBZ-UHFFFAOYSA-N
XLogP11.30
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.86
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane with MolForge

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Related Compounds

2-(8-Bromo-6-methylisoquinolin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314516
2-(8-Bromo-6-methylisoquinolin-4-yl)-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(imidazol-1-ylmethyl)-3,4-dihydroisoquinolin-1-one
CID 167327625
1-[6-(3-Methylimidazol-4-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)propan-2-one
CID 149581020
N-(6-bromoisoquinolin-3-yl)-2-piperidin-1-ylacetamide;N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-2-piperidin-1-ylacetamide;tributyl-(2-methylpyrazol-3-yl)stannane
CID 159179898
1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 159323900
6-Bromoisoquinolin-3-amine;carbanide;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)propan-2-one;2-(1-methylpyrazol-4-yl)acetic acid;tributyl-(3-methylimidazol-4-yl)stannane;vanadium
CID 159962826
1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
CID 161380369
6-Bromoisoquinolin-3-amine;carbanide;methane;6-(3-methylimidazol-4-yl)isoquinolin-3-amine;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-(1-methylpyrazol-4-yl)propan-2-one;2-(1-methylpyrazol-4-yl)acetic acid;tributyl-(3-methylimidazol-4-yl)stannane;vanadium
CID 161843119

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane?
The IUPAC name of 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane (CID 159451846) is 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane.
What is the SMILES notation for 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane?
The canonical SMILES for 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane is CCCC[Sn](CCCC)(CCCC)c1ccnn1C.Cn1cncc1-c1ccc2cnc(CC(=O)CN3CCCCC3)cc2c1.O=C(Cc1cc2cc(Br)ccc2cn1)CN1CCCCC1.
What is the InChIKey of 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane?
The InChIKey is LTMBCGBSIOZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O.C17H19BrN2O.C4H5N2.3C4H9.Sn/c1-24-15-22-13-21(24)16-5-6-17-12-23-19(10-18(17)9-16)11-20(26)14-25-7-3-2-4-8-25;18-15-5-4-13-11-19-16(9-14(13)8-15)10-17(21)12-20-6-2-1-3-7-20;1-6-4-2-3-5-6;3*1-3-4-2;/h5-6,9-10,12-13,15H,2-4,7-8,11,14H2,1H3;4-5,8-9,11H,1-3,6-7,10,12H2;2-3H,1H3;3*1,3-4H2,2H3;.
What are the key properties of 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane?
1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane has a molecular weight of 1066.86 g/mol, XLogP of 11.30, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane is sourced from PubChem (CID 159451846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).