N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide

C44H48N8O7 — CID 146432838

IUPACN-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C44H48N8O7/c1-43(2)41(44(3,4)42(43)59-31-10-8-27(24-45)29(22-31)25-46)49-37(54)28-9-14-35(47-26-28)51-19-17-50(18-20-51)16-6-5-7-21-58-30-11-12-32-33(23-30)40(57)52(39(32)56)34-13-15-36(53)48-38(34)55/h8-12,14,22-23,26,34,41-42H,5-7,13,15-21H2,1-4H3,(H,49,54)(H,48,53,55)
InChIKeyXQOFZSKPAOYWJG-UHFFFAOYSA-N
MW800.92 g/mol
LogP4.21
Rot. Bonds13

About N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide

N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 146432838) has the molecular formula C44H48N8O7 and a molecular weight of 800.92 g/mol. Its IUPAC name is N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID146432838
Molecular FormulaC44H48N8O7
Molecular Weight800.92 g/mol
Exact Mass800.36
IUPAC NameN-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C44H48N8O7/c1-43(2)41(44(3,4)42(43)59-31-10-8-27(24-45)29(22-31)25-46)49-37(54)28-9-14-35(47-26-28)51-19-17-50(18-20-51)16-6-5-7-21-58-30-11-12-32-33(23-30)40(57)52(39(32)56)34-13-15-36(53)48-38(34)55/h8-12,14,22-23,26,34,41-42H,5-7,13,15-21H2,1-4H3,(H,49,54)(H,48,53,55)
InChIKeyXQOFZSKPAOYWJG-UHFFFAOYSA-N
XLogP4.21
TPSA198.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.92
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide (CID 146432838) is N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide is CC1(C)C(NC(=O)c2ccc(N3CCN(CCCCCOc4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc2)C(C)(C)C1Oc1ccc(C#N)c(C#N)c1.
What is the InChIKey of N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is XQOFZSKPAOYWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N8O7/c1-43(2)41(44(3,4)42(43)59-31-10-8-27(24-45)29(22-31)25-46)49-37(54)28-9-14-35(47-26-28)51-19-17-50(18-20-51)16-6-5-7-21-58-30-11-12-32-33(23-30)40(57)52(39(32)56)34-13-15-36(53)48-38(34)55/h8-12,14,22-23,26,34,41-42H,5-7,13,15-21H2,1-4H3,(H,49,54)(H,48,53,55).
What are the key properties of N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide?
N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 800.92 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dicyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentyl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146432838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).