2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone

C27H30N6O — CID 147352426

IUPAC2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C27H30N6O/c1-19(2)32-8-10-33(11-9-32)27-14-21(6-7-29-27)26(34)15-24-13-23-12-20(4-5-22(23)16-30-24)25-17-28-18-31(25)3/h4-7,12-14,16-19H,8-11,15H2,1-3H3
InChIKeyDFQTXGQPAVOPPR-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.99
Rot. Bonds6

About 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 147352426) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID147352426
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C27H30N6O/c1-19(2)32-8-10-33(11-9-32)27-14-21(6-7-29-27)26(34)15-24-13-23-12-20(4-5-22(23)16-30-24)25-17-28-18-31(25)3/h4-7,12-14,16-19H,8-11,15H2,1-3H3
InChIKeyDFQTXGQPAVOPPR-UHFFFAOYSA-N
XLogP3.99
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 149080045
2-[3-(3-methylimidazol-4-yl)-1,7-naphthyridin-6-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 148866426
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147499444
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 149088462
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
2-[6-[6-(tert-butylamino)pyrazin-2-yl]isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 148639334
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 147155826
2-[3-[6-(tert-butylamino)pyrazin-2-yl]-1,7-naphthyridin-6-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 161228089
1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone
CID 160680049
2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 157291499
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone
CID 152940148
2-[6-(5-amino-1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147259200

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 147352426) is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone is CC(C)N1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is DFQTXGQPAVOPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-19(2)32-8-10-33(11-9-32)27-14-21(6-7-29-27)26(34)15-24-13-23-12-20(4-5-22(23)16-30-24)25-17-28-18-31(25)3/h4-7,12-14,16-19H,8-11,15H2,1-3H3.
What are the key properties of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 454.58 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 147352426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).