5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide

C66H74Cl2N6O12 — CID 11967678

About 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide

5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide (PubChem CID 11967678) has the molecular formula C66H74Cl2N6O12 and a molecular weight of 1214.25 g/mol. Its IUPAC name is 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide
• PubChem CID: 11967678
• Molecular Formula: C66H74Cl2N6O12
• Molecular Weight: 1214.25 g/mol
• Exact Mass: 1212.47
• IUPAC Name: 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide
• SMILES: COc1cc(CNC(=O)c2cc3c(cc2C(=O)NCCc2ccc(Cl)cc2)CN(C(=O)CCCCCCCCC(=O)N2Cc4cc(C(=O)NCCc5ccc(Cl)cc5)c(C(=O)NCc5cc(OC)c(OC)c(OC)c5)cc4C2)C3)cc(OC)c1OC
• InChI: InChI=1S/C66H74Cl2N6O12/c1-81-55-27-43(28-56(82-2)61(55)85-5)35-71-65(79)53-33-47-39-73(37-45(47)31-51(53)63(77)69-25-23-41-15-19-49(67)20-16-41)59(75)13-11-9-7-8-10-12-14-60(76)74-38-46-32-52(64(78)70-26-24-42-17-21-50(68)22-18-42)54(34-48(46)40-74)66(80)72-36-44-29-57(83-3)62(86-6)58(30-44)84-4/h15-22,27-34H,7-14,23-26,35-40H2,1-6H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80)
• InChIKey: UUZZHRPTSIOBNH-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 212.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.25
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide?

The IUPAC name of 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide (CID 11967678) is 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide.

What is the SMILES notation for 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide?

The canonical SMILES for 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide is COc1cc(CNC(=O)c2cc3c(cc2C(=O)NCCc2ccc(Cl)cc2)CN(C(=O)CCCCCCCCC(=O)N2Cc4cc(C(=O)NCCc5ccc(Cl)cc5)c(C(=O)NCc5cc(OC)c(OC)c(OC)c5)cc4C2)C3)cc(OC)c1OC.

What is the InChIKey of 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide?

The InChIKey is UUZZHRPTSIOBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74Cl2N6O12/c1-81-55-27-43(28-56(82-2)61(55)85-5)35-71-65(79)53-33-47-39-73(37-45(47)31-51(53)63(77)69-25-23-41-15-19-49(67)20-16-41)59(75)13-11-9-7-8-10-12-14-60(76)74-38-46-32-52(64(78)70-26-24-42-17-21-50(68)22-18-42)54(34-48(46)40-74)66(80)72-36-44-29-57(83-3)62(86-6)58(30-44)84-4/h15-22,27-34H,7-14,23-26,35-40H2,1-6H3,(H,69,77)(H,70,78)(H,71,79)(H,72,80).

What are the key properties of 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide?

5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide has a molecular weight of 1214.25 g/mol, XLogP of 10.36, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[2-(4-chlorophenyl)ethyl]-2-[10-[5-[2-(4-chlorophenyl)ethylcarbamoyl]-6-[(3,4,5-trimethoxyphenyl)methylcarbamoyl]-1,3-dihydroisoindol-2-yl]-10-oxodecanoyl]-6-N-[(3,4,5-trimethoxyphenyl)methyl]-1,3-dihydroisoindole-5,6-dicarboxamide is sourced from PubChem (CID 11967678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).