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

C₃₀H₃₄N₆O₂ — CID 153081227

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

2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone (PubChem CID 153081227) has the molecular formula C₃₀H₃₄N₆O₂ and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone.

Molecular Properties

• Compound Name: 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
• PubChem CID: 153081227
• Molecular Formula: C₃₀H₃₄N₆O₂
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone
• SMILES: Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)c1CN1CCCCC1
• InChI: InChI=1S/C30H34N6O2/c1-34-28(21-35-9-3-2-4-10-35)27(20-33-34)22-5-6-24-19-32-26(16-25(24)15-22)18-29(37)23-7-8-31-30(17-23)36-11-13-38-14-12-36/h5-8,15-17,19-20H,2-4,9-14,18,21H2,1H3
• InChIKey: VNHRGYJEUFAZHS-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 76.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone (CID 153081227) is 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone.

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

The canonical SMILES for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)c1CN1CCCCC1.

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

The InChIKey is VNHRGYJEUFAZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-34-28(21-35-9-3-2-4-10-35)27(20-33-34)22-5-6-24-19-32-26(16-25(24)15-22)18-29(37)23-7-8-31-30(17-23)36-11-13-38-14-12-36/h5-8,15-17,19-20H,2-4,9-14,18,21H2,1H3.

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

2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone has a molecular weight of 510.64 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-(2-morpholin-4-yl-4-pyridinyl)ethanone is sourced from PubChem (CID 153081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153081227 — identifiers, structure, computed properties (public domain)

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