2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone

C27H29N5O2 — CID 152863269

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCN(C)CC5)c4)cc3c2)n1C
InChIInChI=1S/C27H29N5O2/c1-18-29-17-25(32(18)3)19-4-5-21-16-30-23(13-22(21)12-19)15-26(33)20-6-9-28-27(14-20)34-24-7-10-31(2)11-8-24/h4-6,9,12-14,16-17,24H,7-8,10-11,15H2,1-3H3
InChIKeyTXYRHHBFLPHIPP-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.24
Rot. Bonds6

About 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (PubChem CID 152863269) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
PubChem CID152863269
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCN(C)CC5)c4)cc3c2)n1C
InChIInChI=1S/C27H29N5O2/c1-18-29-17-25(32(18)3)19-4-5-21-16-30-23(13-22(21)12-19)15-26(33)20-6-9-28-27(14-20)34-24-7-10-31(2)11-8-24/h4-6,9,12-14,16-17,24H,7-8,10-11,15H2,1-3H3
InChIKeyTXYRHHBFLPHIPP-UHFFFAOYSA-N
XLogP4.24
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[3-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-6-yl]phenyl]ethanone
CID 134179255
1-[4-[6-(4-Propan-2-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]ethanone
CID 134179274
5-[(4-Methoxyphenyl)methyl]-6-methyl-12-(2-methyl-4-pyridinyl)-4,6-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),4,11,13-pentaen-2-one
CID 127028416
N-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-4-propan-2-yloxybenzamide
CID 132056523
1-[4-[(8-Oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)oxy]butyl]imidazole-4,5-dicarbonitrile
CID 168276491
12-[4-(4-Methylimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286475
12-[3-(4-Bromoimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168289900
1-[5-[(8-Oxo-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)oxy]pentyl]imidazole-4,5-dicarbonitrile
CID 168290843
12-[3-(4-Methylimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168292130
N-(3-(2-methyl-imidazo[1,2-a] pyridin-3-yl) benzyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363507
N-(3-(imidazo[1,2-a] pyridin-3-yl)benzyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363513
N-(3-(1-methyl-1H-imidazol-5-yl)benzyl)-5H-chromeno[3,4-c] pyridine-8-carboxamide
CID 121363538

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone (CID 152863269) is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCN(C)CC5)c4)cc3c2)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
The InChIKey is TXYRHHBFLPHIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18-29-17-25(32(18)3)19-4-5-21-16-30-23(13-22(21)12-19)15-26(33)20-6-9-28-27(14-20)34-24-7-10-31(2)11-8-24/h4-6,9,12-14,16-17,24H,7-8,10-11,15H2,1-3H3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone has a molecular weight of 455.56 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]ethanone is sourced from PubChem (CID 152863269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).