6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide

C44H56ClN7O6 — CID 155797087

About 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide

6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 155797087) has the molecular formula C44H56ClN7O6 and a molecular weight of 814.43 g/mol. Its IUPAC name is 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 155797087
• Molecular Formula: C44H56ClN7O6
• Molecular Weight: 814.43 g/mol
• Exact Mass: 813.40
• IUPAC Name: 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide
• SMILES: CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1[C@H](O)CC[C@@H](N2CCc3cc(OCCCCCN4CCN(c5ccc(C(N)=O)cn5)CC4)ccc3C2=O)[C@H]1O
• InChI: InChI=1S/C44H56ClN7O6/c1-43(2)41(44(3,4)42(43)58-32-10-8-29(26-46)34(45)25-32)52-37(53)15-13-35(40(52)56)51-18-16-28-24-31(11-12-33(28)39(51)55)57-23-7-5-6-17-49-19-21-50(22-20-49)36-14-9-30(27-48-36)38(47)54/h8-12,14,24-25,27,35,37,40-42,53,56H,5-7,13,15-23H2,1-4H3,(H2,47,54)/t35-,37-,40-,41?,42?/m1/s1
• InChIKey: WKDLTSIICMXYQP-MURCLBOTSA-N
• XLogP: 5.06
• TPSA: 168.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.43
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide (CID 155797087) is 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(Oc2ccc(C#N)c(Cl)c2)C(C)(C)C1N1[C@H](O)CC[C@@H](N2CCc3cc(OCCCCCN4CCN(c5ccc(C(N)=O)cn5)CC4)ccc3C2=O)[C@H]1O.

What is the InChIKey of 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is WKDLTSIICMXYQP-MURCLBOTSA-N. The full InChI is InChI=1S/C44H56ClN7O6/c1-43(2)41(44(3,4)42(43)58-32-10-8-29(26-46)34(45)25-32)52-37(53)15-13-35(40(52)56)51-18-16-28-24-31(11-12-33(28)39(51)55)57-23-7-5-6-17-49-19-21-50(22-20-49)36-14-9-30(27-48-36)38(47)54/h8-12,14,24-25,27,35,37,40-42,53,56H,5-7,13,15-23H2,1-4H3,(H2,47,54)/t35-,37-,40-,41?,42?/m1/s1.

What are the key properties of 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide?

6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 814.43 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[5-[[2-[(2R,3R,6R)-1-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2,6-dihydroxypiperidin-3-yl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]pentyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 155797087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).