N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide

C49H57N11O7 — CID 139413622

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide (PubChem CID 139413622) has the molecular formula C49H57N11O7 and a molecular weight of 912.06 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
• PubChem CID: 139413622
• Molecular Formula: C49H57N11O7
• Molecular Weight: 912.06 g/mol
• Exact Mass: 911.44
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C49H57N11O7/c1-29(2)60-40-25-33(24-35(37(40)28-54-60)45(63)53-27-36-30(3)23-31(4)55-46(36)64)32-12-14-41(52-26-32)58-21-19-57(20-22-58)18-17-51-42(61)11-6-5-7-16-50-38-10-8-9-34-44(38)49(67)59(48(34)66)39-13-15-43(62)56-47(39)65/h8-10,12,14,23-26,28-29,39,50H,5-7,11,13,15-22,27H2,1-4H3,(H,51,61)(H,53,63)(H,55,64)(H,56,62,65)
• InChIKey: MVSPYUDPVOPCRI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 223.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.06
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide (CID 139413622) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCNC(=O)CCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?

The InChIKey is MVSPYUDPVOPCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57N11O7/c1-29(2)60-40-25-33(24-35(37(40)28-54-60)45(63)53-27-36-30(3)23-31(4)55-46(36)64)32-12-14-41(52-26-32)58-21-19-57(20-22-58)18-17-51-42(61)11-6-5-7-16-50-38-10-8-9-34-44(38)49(67)59(48(34)66)39-13-15-43(62)56-47(39)65/h8-10,12,14,23-26,28-29,39,50H,5-7,11,13,15-22,27H2,1-4H3,(H,51,61)(H,53,63)(H,55,64)(H,56,62,65).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide has a molecular weight of 912.06 g/mol, XLogP of 4.23, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoylamino]ethyl]piperazin-1-yl]-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide is sourced from PubChem (CID 139413622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).