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

C27H35N5O — CID 148586552

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4CCN(C5CCN(C)CC5)CC4)cc3c2)n1C
InChIInChI=1S/C27H35N5O/c1-19-28-18-26(31(19)3)21-4-5-22-17-29-24(15-23(22)14-21)16-27(33)20-6-12-32(13-7-20)25-8-10-30(2)11-9-25/h4-5,14-15,17-18,20,25H,6-13,16H2,1-3H3
InChIKeyMZUUHUZJFIUFJL-UHFFFAOYSA-N
MW445.61 g/mol
LogP3.86
Rot. Bonds5

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

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone (PubChem CID 148586552) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
PubChem CID148586552
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4CCN(C5CCN(C)CC5)CC4)cc3c2)n1C
InChIInChI=1S/C27H35N5O/c1-19-28-18-26(31(19)3)21-4-5-22-17-29-24(15-23(22)14-21)16-27(33)20-6-12-32(13-7-20)25-8-10-30(2)11-9-25/h4-5,14-15,17-18,20,25H,6-13,16H2,1-3H3
InChIKeyMZUUHUZJFIUFJL-UHFFFAOYSA-N
XLogP3.86
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone (CID 148586552) is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)C4CCN(C5CCN(C)CC5)CC4)cc3c2)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone?
The InChIKey is MZUUHUZJFIUFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-19-28-18-26(31(19)3)21-4-5-22-17-29-24(15-23(22)14-21)16-27(33)20-6-12-32(13-7-20)25-8-10-30(2)11-9-25/h4-5,14-15,17-18,20,25H,6-13,16H2,1-3H3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone has a molecular weight of 445.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 148586552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).