8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide

C42H50FN9O8 — CID 157422024

About 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide

8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide (PubChem CID 157422024) has the molecular formula C42H50FN9O8 and a molecular weight of 827.91 g/mol. Its IUPAC name is 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide
• PubChem CID: 157422024
• Molecular Formula: C42H50FN9O8
• Molecular Weight: 827.91 g/mol
• Exact Mass: 827.38
• IUPAC Name: 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide
• SMILES: CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ccc(-c2ncn(CN(C)CCCOCCCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)n2)c2cc(C(N)=O)c(OC)cc12
• InChI: InChI=1S/C42H50FN9O8/c1-5-25-30(46-41(56)36(25)43)21-60-33-14-12-26(27-19-29(38(44)54)34(58-4)20-28(27)33)39-45-22-51(48-39)23-49(2)16-8-18-59-17-7-10-24-9-6-11-31-37(24)50(3)42(57)52(31)32-13-15-35(53)47-40(32)55/h6,9,11-12,14,19-20,22,25,30,32,36H,5,7-8,10,13,15-18,21,23H2,1-4H3,(H2,44,54)(H,46,56)(H,47,53,55)/t25-,30+,32?,36-/m0/s1
• InChIKey: BPNDVTRFARWWPL-CQEDBZTOSA-N
• XLogP: 3.01
• TPSA: 206.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.91
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide?

The IUPAC name of 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide (CID 157422024) is 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide.

What is the SMILES notation for 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide?

The canonical SMILES for 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1ccc(-c2ncn(CN(C)CCCOCCCc3cccc4c3n(C)c(=O)n4C3CCC(=O)NC3=O)n2)c2cc(C(N)=O)c(OC)cc12.

What is the InChIKey of 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide?

The InChIKey is BPNDVTRFARWWPL-CQEDBZTOSA-N. The full InChI is InChI=1S/C42H50FN9O8/c1-5-25-30(46-41(56)36(25)43)21-60-33-14-12-26(27-19-29(38(44)54)34(58-4)20-28(27)33)39-45-22-51(48-39)23-49(2)16-8-18-59-17-7-10-24-9-6-11-31-37(24)50(3)42(57)52(31)32-13-15-35(53)47-40(32)55/h6,9,11-12,14,19-20,22,25,30,32,36H,5,7-8,10,13,15-18,21,23H2,1-4H3,(H2,44,54)(H,46,56)(H,47,53,55)/t25-,30+,32?,36-/m0/s1.

What are the key properties of 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide?

8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 827.91 g/mol, XLogP of 3.01, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl-methylamino]methyl]-1,2,4-triazol-3-yl]-5-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 157422024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).