1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C32H39N7O2 — CID 147429809

About 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 147429809) has the molecular formula C32H39N7O2 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
• PubChem CID: 147429809
• Molecular Formula: C32H39N7O2
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.32
• IUPAC Name: 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
• SMILES: CN1CCC(N(C)c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CN5CCOCC5)ccc4cn3)ccn2)CC1
• InChI: InChI=1S/C32H39N7O2/c1-36-10-7-28(8-11-36)37(2)32-18-24(6-9-33-32)31(40)19-27-17-26-16-23(4-5-25(26)20-34-27)29-21-35-38(3)30(29)22-39-12-14-41-15-13-39/h4-6,9,16-18,20-21,28H,7-8,10-15,19,22H2,1-3H3
• InChIKey: DUCNGYHZUKRHIK-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 79.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The IUPAC name of 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 147429809) is 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is CN1CCC(N(C)c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CN5CCOCC5)ccc4cn3)ccn2)CC1.

What is the InChIKey of 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The InChIKey is DUCNGYHZUKRHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O2/c1-36-10-7-28(8-11-36)37(2)32-18-24(6-9-33-32)31(40)19-27-17-26-16-23(4-5-25(26)20-34-27)29-21-35-38(3)30(29)22-39-12-14-41-15-13-39/h4-6,9,16-18,20-21,28H,7-8,10-15,19,22H2,1-3H3.

What are the key properties of 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 553.71 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147429809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).