N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

C47H59N9O6 — CID 172872538

About N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide

N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (PubChem CID 172872538) has the molecular formula C47H59N9O6 and a molecular weight of 846.05 g/mol. Its IUPAC name is N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
• PubChem CID: 172872538
• Molecular Formula: C47H59N9O6
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.46
• IUPAC Name: N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide
• SMILES: CN(CCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1
• InChI: InChI=1S/C47H59N9O6/c1-47(2)24-22-35-37(28-47)52-53-42(35)44(60)50-33-29-48-55(30-33)38(31-15-11-10-12-16-31)23-26-54(3)25-14-9-7-5-4-6-8-13-17-40(57)49-32-18-19-34-36(27-32)46(62)56(45(34)61)39-20-21-41(58)51-43(39)59/h10-12,15-16,18-19,27,29-30,38-39H,4-9,13-14,17,20-26,28H2,1-3H3,(H,49,57)(H,50,60)(H,52,53)(H,51,58,59)
• InChIKey: FXHSLFPHSQGRHN-UHFFFAOYSA-N
• XLogP: 6.84
• TPSA: 191.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?

The IUPAC name of N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide (CID 172872538) is N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide.

What is the SMILES notation for N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?

The canonical SMILES for N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is CN(CCCCCCCCCCC(=O)Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1.

What is the InChIKey of N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?

The InChIKey is FXHSLFPHSQGRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N9O6/c1-47(2)24-22-35-37(28-47)52-53-42(35)44(60)50-33-29-48-55(30-33)38(31-15-11-10-12-16-31)23-26-54(3)25-14-9-7-5-4-6-8-13-17-40(57)49-32-18-19-34-36(27-32)46(62)56(45(34)61)39-20-21-41(58)51-43(39)59/h10-12,15-16,18-19,27,29-30,38-39H,4-9,13-14,17,20-26,28H2,1-3H3,(H,49,57)(H,50,60)(H,52,53)(H,51,58,59).

What are the key properties of N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide?

N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide has a molecular weight of 846.05 g/mol, XLogP of 6.84, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[[11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-11-oxoundecyl]-methylamino]-1-phenylpropyl]pyrazol-4-yl]-6,6-dimethyl-1,4,5,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 172872538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).