N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C44H44N8O6 — CID 164735619

IUPACN-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
SMILESCC1=C(C)C2=C(C1)n1c(C)nnc1C(CC(=O)NCc1ccc(OCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)N=C2c1ccc(C)cc1
InChIInChI=1S/C44H44N8O6/c1-24-9-13-29(14-10-24)40-38-26(3)25(2)21-35(38)51-27(4)49-50-41(51)33(47-40)22-37(54)46-23-28-11-15-30(16-12-28)58-20-6-19-45-32-8-5-7-31-39(32)44(57)52(43(31)56)34-17-18-36(53)48-42(34)55/h5,7-16,33-34,45H,6,17-23H2,1-4H3,(H,46,54)(H,48,53,55)
InChIKeyJQQXPHHJNOSIHU-UHFFFAOYSA-N
MW780.89 g/mol
LogP5.38
Rot. Bonds12

About N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 164735619) has the molecular formula C44H44N8O6 and a molecular weight of 780.89 g/mol. Its IUPAC name is N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

Compound NameN-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
PubChem CID164735619
Molecular FormulaC44H44N8O6
Molecular Weight780.89 g/mol
Exact Mass780.34
IUPAC NameN-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
SMILESCC1=C(C)C2=C(C1)n1c(C)nnc1C(CC(=O)NCc1ccc(OCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)N=C2c1ccc(C)cc1
InChIInChI=1S/C44H44N8O6/c1-24-9-13-29(14-10-24)40-38-26(3)25(2)21-35(38)51-27(4)49-50-41(51)33(47-40)22-37(54)46-23-28-11-15-30(16-12-28)58-20-6-19-45-32-8-5-7-31-39(32)44(57)52(43(31)56)34-17-18-36(53)48-42(34)55/h5,7-16,33-34,45H,6,17-23H2,1-4H3,(H,46,54)(H,48,53,55)
InChIKeyJQQXPHHJNOSIHU-UHFFFAOYSA-N
XLogP5.38
TPSA176.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
The IUPAC name of N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 164735619) is N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.
What is the SMILES notation for N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
The canonical SMILES for N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is CC1=C(C)C2=C(C1)n1c(C)nnc1C(CC(=O)NCc1ccc(OCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)N=C2c1ccc(C)cc1.
What is the InChIKey of N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
The InChIKey is JQQXPHHJNOSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N8O6/c1-24-9-13-29(14-10-24)40-38-26(3)25(2)21-35(38)51-27(4)49-50-41(51)33(47-40)22-37(54)46-23-28-11-15-30(16-12-28)58-20-6-19-45-32-8-5-7-31-39(32)44(57)52(43(31)56)34-17-18-36(53)48-42(34)55/h5,7-16,33-34,45H,6,17-23H2,1-4H3,(H,46,54)(H,48,53,55).
What are the key properties of N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?
N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 780.89 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]phenyl]methyl]-2-[4,5,13-trimethyl-7-(4-methylphenyl)-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 164735619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).