5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide

C44H47ClN8O7 — CID 135261984

About 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide

5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide (PubChem CID 135261984) has the molecular formula C44H47ClN8O7 and a molecular weight of 835.36 g/mol. Its IUPAC name is 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide
• PubChem CID: 135261984
• Molecular Formula: C44H47ClN8O7
• Molecular Weight: 835.36 g/mol
• Exact Mass: 834.33
• IUPAC Name: 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide
• SMILES: CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(c4ccc(C(N)=O)[nH]c4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1
• InChI: InChI=1S/C44H47ClN8O7/c1-43(2)41(44(3,4)42(43)60-29-10-8-26(24-46)32(45)23-29)50-37(55)27-9-15-35(48-25-27)52-19-17-51(18-20-52)16-6-5-7-21-59-28-11-12-30-31(22-28)40(58)53(39(30)57)34-14-13-33(36(47)54)49-38(34)56/h8-15,22-23,25,41-42H,5-7,16-21H2,1-4H3,(H2,47,54)(H,49,56)(H,50,55)
• InChIKey: BXWYNFZDWOCDFF-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 204.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.36
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

The IUPAC name of 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide (CID 135261984) is 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide.

What is the SMILES notation for 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

The canonical SMILES for 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(c4ccc(C(N)=O)[nH]c4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1.

What is the InChIKey of 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

The InChIKey is BXWYNFZDWOCDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47ClN8O7/c1-43(2)41(44(3,4)42(43)60-29-10-8-26(24-46)32(45)23-29)50-37(55)27-9-15-35(48-25-27)52-19-17-51(18-20-52)16-6-5-7-21-59-28-11-12-30-31(22-28)40(58)53(39(30)57)34-14-13-33(36(47)54)49-38(34)56/h8-15,22-23,25,41-42H,5-7,16-21H2,1-4H3,(H2,47,54)(H,49,56)(H,50,55).

What are the key properties of 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide?

5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide has a molecular weight of 835.36 g/mol, XLogP of 5.18, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-[4-[5-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]-2-pyridinyl]piperazin-1-yl]pentoxy]-1,3-dioxoisoindol-2-yl]-6-oxo-1H-pyridine-2-carboxamide is sourced from PubChem (CID 135261984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).