N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

C26H29N7 — CID 166787388

IUPACN-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESC/C=C(\Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)c1ccnc(N2CCC(N)CC2)c1
InChIInChI=1S/C26H29N7/c1-3-24(19-6-9-28-26(14-19)33-10-7-23(27)8-11-33)31-25-13-21-12-18(4-5-20(21)15-29-25)22-16-30-32(2)17-22/h3-6,9,12-17,23H,7-8,10-11,27H2,1-2H3,(H,29,31)/b24-3-
InChIKeyPOWHLYMKLVEKAJ-VJVWGREKSA-N
MW439.57 g/mol
LogP4.43
Rot. Bonds5

About N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine

N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (PubChem CID 166787388) has the molecular formula C26H29N7 and a molecular weight of 439.57 g/mol. Its IUPAC name is N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
PubChem CID166787388
Molecular FormulaC26H29N7
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC NameN-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
SMILESC/C=C(\Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)c1ccnc(N2CCC(N)CC2)c1
InChIInChI=1S/C26H29N7/c1-3-24(19-6-9-28-26(14-19)33-10-7-23(27)8-11-33)31-25-13-21-12-18(4-5-20(21)15-29-25)22-16-30-32(2)17-22/h3-6,9,12-17,23H,7-8,10-11,27H2,1-2H3,(H,29,31)/b24-3-
InChIKeyPOWHLYMKLVEKAJ-VJVWGREKSA-N
XLogP4.43
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The IUPAC name of N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine (CID 166787388) is N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The canonical SMILES for N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is C/C=C(\Nc1cc2cc(-c3cnn(C)c3)ccc2cn1)c1ccnc(N2CCC(N)CC2)c1.
What is the InChIKey of N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
The InChIKey is POWHLYMKLVEKAJ-VJVWGREKSA-N. The full InChI is InChI=1S/C26H29N7/c1-3-24(19-6-9-28-26(14-19)33-10-7-23(27)8-11-33)31-25-13-21-12-18(4-5-20(21)15-29-25)22-16-30-32(2)17-22/h3-6,9,12-17,23H,7-8,10-11,27H2,1-2H3,(H,29,31)/b24-3-.
What are the key properties of N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine?
N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine has a molecular weight of 439.57 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]prop-1-enyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine is sourced from PubChem (CID 166787388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).