N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide

C27H36ClN3O4 — CID 163277595

About N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide

N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide (PubChem CID 163277595) has the molecular formula C27H36ClN3O4 and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide
• PubChem CID: 163277595
• Molecular Formula: C27H36ClN3O4
• Molecular Weight: 502.06 g/mol
• Exact Mass: 501.24
• IUPAC Name: N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide
• SMILES: CC(O)(Cc1cc2cc(C3CCN(C4(C)COCC4O)CC3)c(Cl)cc2cn1)NC(=O)C1CCC1
• InChI: InChI=1S/C27H36ClN3O4/c1-26(16-35-15-24(26)32)31-8-6-17(7-9-31)22-11-19-10-21(29-14-20(19)12-23(22)28)13-27(2,34)30-25(33)18-4-3-5-18/h10-12,14,17-18,24,32,34H,3-9,13,15-16H2,1-2H3,(H,30,33)
• InChIKey: OEFKVHXRCMYUNH-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.06
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide?

The IUPAC name of N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide (CID 163277595) is N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide.

What is the SMILES notation for N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide?

The canonical SMILES for N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide is CC(O)(Cc1cc2cc(C3CCN(C4(C)COCC4O)CC3)c(Cl)cc2cn1)NC(=O)C1CCC1.

What is the InChIKey of N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide?

The InChIKey is OEFKVHXRCMYUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN3O4/c1-26(16-35-15-24(26)32)31-8-6-17(7-9-31)22-11-19-10-21(29-14-20(19)12-23(22)28)13-27(2,34)30-25(33)18-4-3-5-18/h10-12,14,17-18,24,32,34H,3-9,13,15-16H2,1-2H3,(H,30,33).

What are the key properties of N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide?

N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide has a molecular weight of 502.06 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-chloro-6-[1-(4-hydroxy-3-methyloxolan-3-yl)piperidin-4-yl]isoquinolin-3-yl]-2-hydroxypropan-2-yl]cyclobutanecarboxamide is sourced from PubChem (CID 163277595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).