1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

C30H36N6O5 — CID 170426388

About 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide

1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (PubChem CID 170426388) has the molecular formula C30H36N6O5 and a molecular weight of 560.66 g/mol. Its IUPAC name is 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
• PubChem CID: 170426388
• Molecular Formula: C30H36N6O5
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.27
• IUPAC Name: 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide
• SMILES: CC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O
• InChI: InChI=1S/C30H36N6O5/c1-19(2)40-27-13-24-23(12-25(27)29(32)38)26(21-14-34-36(17-21)16-20-6-10-39-11-7-20)15-33-30(24)41-22-4-3-9-35(18-22)28(37)5-8-31/h12-15,17,19-20,22H,3-7,9-11,16,18H2,1-2H3,(H2,32,38)
• InChIKey: SDVJDLYEEXMGJX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 145.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The IUPAC name of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide (CID 170426388) is 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide.

What is the SMILES notation for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The canonical SMILES for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is CC(C)Oc1cc2c(OC3CCCN(C(=O)CC#N)C3)ncc(-c3cnn(CC4CCOCC4)c3)c2cc1C(N)=O.

What is the InChIKey of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

The InChIKey is SDVJDLYEEXMGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O5/c1-19(2)40-27-13-24-23(12-25(27)29(32)38)26(21-14-34-36(17-21)16-20-6-10-39-11-7-20)15-33-30(24)41-22-4-3-9-35(18-22)28(37)5-8-31/h12-15,17,19-20,22H,3-7,9-11,16,18H2,1-2H3,(H2,32,38).

What are the key properties of 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide?

1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-cyanoacetyl)piperidin-3-yl]oxy-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-7-propan-2-yloxyisoquinoline-6-carboxamide is sourced from PubChem (CID 170426388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).