N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine

C33H40N8 — CID 145392566

About N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine

N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine (PubChem CID 145392566) has the molecular formula C33H40N8 and a molecular weight of 548.74 g/mol. Its IUPAC name is N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine.

Molecular Properties

• Compound Name: N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
• PubChem CID: 145392566
• Molecular Formula: C33H40N8
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.34
• IUPAC Name: N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
• SMILES: C=C(Nc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1)c1ccnc(N2CCN(C3CC3)CC2)c1
• InChI: InChI=1S/C33H40N8/c1-24(25-10-11-34-33(20-25)41-16-14-40(15-17-41)29-8-9-29)37-32-19-28-18-26(6-7-27(28)21-35-32)30-22-36-38(2)31(30)23-39-12-4-3-5-13-39/h6-7,10-11,18-22,29H,1,3-5,8-9,12-17,23H2,2H3,(H,35,37)
• InChIKey: OSVGXBSTNLFVSE-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 65.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

The IUPAC name of N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine (CID 145392566) is N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine.

What is the SMILES notation for N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

The canonical SMILES for N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine is C=C(Nc1cc2cc(-c3cnn(C)c3CN3CCCCC3)ccc2cn1)c1ccnc(N2CCN(C3CC3)CC2)c1.

What is the InChIKey of N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

The InChIKey is OSVGXBSTNLFVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8/c1-24(25-10-11-34-33(20-25)41-16-14-40(15-17-41)29-8-9-29)37-32-19-28-18-26(6-7-27(28)21-35-32)30-22-36-38(2)31(30)23-39-12-4-3-5-13-39/h6-7,10-11,18-22,29H,1,3-5,8-9,12-17,23H2,2H3,(H,35,37).

What are the key properties of N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine?

N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine has a molecular weight of 548.74 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine is sourced from PubChem (CID 145392566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).