N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine

C24H28FN5 — CID 166954397

IUPACN-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)C1(F)CCN(C2CC2)CC1
InChIInChI=1S/C24H28FN5/c1-16(24(25)8-10-30(11-9-24)21-6-7-21)28-23-13-20-12-18(4-5-19(20)14-27-23)22-15-26-17(2)29(22)3/h4-5,12-15,21H,1,6-11H2,2-3H3,(H,27,28)
InChIKeyZQNUXIPBQDVGJI-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.84
Rot. Bonds5

About N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine

N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine (PubChem CID 166954397) has the molecular formula C24H28FN5 and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine
PubChem CID166954397
Molecular FormulaC24H28FN5
Molecular Weight405.52 g/mol
Exact Mass405.23
IUPAC NameN-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)C1(F)CCN(C2CC2)CC1
InChIInChI=1S/C24H28FN5/c1-16(24(25)8-10-30(11-9-24)21-6-7-21)28-23-13-20-12-18(4-5-19(20)14-27-23)22-15-26-17(2)29(22)3/h4-5,12-15,21H,1,6-11H2,2-3H3,(H,27,28)
InChIKeyZQNUXIPBQDVGJI-UHFFFAOYSA-N
XLogP4.84
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954745
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
1-cyclopropyl-N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]piperidine-4-carbothioamide
CID 166702508
CID 142562922
CID 142562922
6-(2,3-dimethylimidazol-4-yl)-N-[1-[2-(piperidin-4-ylmethyl)-4-pyridinyl]ethenyl]isoquinolin-3-amine
CID 166786868
6-(2,3-dimethylimidazol-4-yl)-N-[(E)-prop-1-enyl]isoquinolin-3-amine
CID 166954727
N-[1-(4,4-difluorocyclohexyl)ethenyl]-6-(3-methylimidazol-4-yl)isoquinolin-3-amine
CID 166954633
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
CID 148586552
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
CID 148784904
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 147669281
N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 166954543
N-[1-(1-fluorocyclopropyl)ethenyl]-7-(5-fluoro-2-methylphenyl)isoquinolin-3-amine
CID 129170148

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine (CID 166954397) is N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1)C1(F)CCN(C2CC2)CC1.
What is the InChIKey of N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine?
The InChIKey is ZQNUXIPBQDVGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5/c1-16(24(25)8-10-30(11-9-24)21-6-7-21)28-23-13-20-12-18(4-5-19(20)14-27-23)22-15-26-17(2)29(22)3/h4-5,12-15,21H,1,6-11H2,2-3H3,(H,27,28).
What are the key properties of N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine?
N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine has a molecular weight of 405.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-cyclopropyl-4-fluoropiperidin-4-yl)ethenyl]-6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166954397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).