2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone

C26H27N5O — CID 159225443

IUPAC2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone
SMILES[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H]
InChIInChI=1S/C26H27N5O/c1-18-6-9-31(10-7-18)26-13-20(5-8-28-26)25(32)14-23-12-22-11-19(3-4-21(22)15-29-23)24-16-27-17-30(24)2/h3-5,8,11-13,15-18H,6-7,9-10,14H2,1-2H3/i6D2,7D2,9D2,10D2,18D
InChIKeyGPDALNKXPCYGNW-BXQJMZNOSA-N
MW434.59 g/mol
LogP4.69
Rot. Bonds5

About 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone (PubChem CID 159225443) has the molecular formula C26H27N5O and a molecular weight of 434.59 g/mol. Its IUPAC name is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone
PubChem CID159225443
Molecular FormulaC26H27N5O
Molecular Weight434.59 g/mol
Exact Mass434.28
IUPAC Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone
SMILES[2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H]
InChIInChI=1S/C26H27N5O/c1-18-6-9-31(10-7-18)26-13-20(5-8-28-26)25(32)14-23-12-22-11-19(3-4-21(22)15-29-23)24-16-27-17-30(24)2/h3-5,8,11-13,15-18H,6-7,9-10,14H2,1-2H3/i6D2,7D2,9D2,10D2,18D
InChIKeyGPDALNKXPCYGNW-BXQJMZNOSA-N
XLogP4.69
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.59
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone (CID 159225443) is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone is [2H]C1([2H])N(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)C([2H])([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H].
What is the InChIKey of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is GPDALNKXPCYGNW-BXQJMZNOSA-N. The full InChI is InChI=1S/C26H27N5O/c1-18-6-9-31(10-7-18)26-13-20(5-8-28-26)25(32)14-23-12-22-11-19(3-4-21(22)15-29-23)24-16-27-17-30(24)2/h3-5,8,11-13,15-18H,6-7,9-10,14H2,1-2H3/i6D2,7D2,9D2,10D2,18D.
What are the key properties of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone?
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 434.59 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 159225443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).