N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine

C28H37FN6 — CID 166954543

IUPACN-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1)C1(F)CCN(CC)CC1
InChIInChI=1S/C28H37FN6/c1-4-34-14-10-28(29,11-15-34)21(2)32-27-17-24-16-22(8-9-23(24)18-30-27)25-19-31-33(3)26(25)20-35-12-6-5-7-13-35/h8-9,16-19H,2,4-7,10-15,20H2,1,3H3,(H,30,32)
InChIKeyZQROXFGRSUQKSL-UHFFFAOYSA-N
MW476.64 g/mol
LogP5.37
Rot. Bonds7

About N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine

N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 166954543) has the molecular formula C28H37FN6 and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
PubChem CID166954543
Molecular FormulaC28H37FN6
Molecular Weight476.64 g/mol
Exact Mass476.31
IUPAC NameN-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1)C1(F)CCN(CC)CC1
InChIInChI=1S/C28H37FN6/c1-4-34-14-10-28(29,11-15-34)21(2)32-27-17-24-16-22(8-9-23(24)18-30-27)25-19-31-33(3)26(25)20-35-12-6-5-7-13-35/h8-9,16-19H,2,4-7,10-15,20H2,1,3H3,(H,30,32)
InChIKeyZQROXFGRSUQKSL-UHFFFAOYSA-N
XLogP5.37
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?
The IUPAC name of N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine (CID 166954543) is N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine.
What is the SMILES notation for N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?
The canonical SMILES for N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1)C1(F)CCN(CC)CC1.
What is the InChIKey of N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?
The InChIKey is ZQROXFGRSUQKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6/c1-4-34-14-10-28(29,11-15-34)21(2)32-27-17-24-16-22(8-9-23(24)18-30-27)25-19-31-33(3)26(25)20-35-12-6-5-7-13-35/h8-9,16-19H,2,4-7,10-15,20H2,1,3H3,(H,30,32).
What are the key properties of N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?
N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 476.64 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 166954543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).