N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide

C43H48F3N9O7 — CID 170035868

About N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide

N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 170035868) has the molecular formula C43H48F3N9O7 and a molecular weight of 859.91 g/mol. Its IUPAC name is N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide
• PubChem CID: 170035868
• Molecular Formula: C43H48F3N9O7
• Molecular Weight: 859.91 g/mol
• Exact Mass: 859.36
• IUPAC Name: N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide
• SMILES: COc1cc(N)c(/C=N/CCNCCNC(=O)C2CCC3(CC2)CCN(c2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CC3)cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C43H48F3N9O7/c1-62-33-23-28(47)26(22-30(33)52-38(58)29-5-3-7-34(51-29)43(44,45)46)24-49-17-16-48-18-19-50-37(57)25-10-12-42(13-11-25)14-20-54(21-15-42)31-6-2-4-27-36(31)41(61)55(40(27)60)32-8-9-35(56)53-39(32)59/h2-7,22-25,32,48H,8-21,47H2,1H3,(H,50,57)(H,52,58)(H,53,56,59)/b49-24+
• InChIKey: FBBHIPQBAFKOGJ-ONBKPYPDSA-N
• XLogP: 3.95
• TPSA: 217.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.91
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

The IUPAC name of N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide (CID 170035868) is N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide.

What is the SMILES notation for N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

The canonical SMILES for N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide is COc1cc(N)c(/C=N/CCNCCNC(=O)C2CCC3(CC2)CCN(c2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CC3)cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

The InChIKey is FBBHIPQBAFKOGJ-ONBKPYPDSA-N. The full InChI is InChI=1S/C43H48F3N9O7/c1-62-33-23-28(47)26(22-30(33)52-38(58)29-5-3-7-34(51-29)43(44,45)46)24-49-17-16-48-18-19-50-37(57)25-10-12-42(13-11-25)14-20-54(21-15-42)31-6-2-4-27-36(31)41(61)55(40(27)60)32-8-9-35(56)53-39(32)59/h2-7,22-25,32,48H,8-21,47H2,1H3,(H,50,57)(H,52,58)(H,53,56,59)/b49-24+.

What are the key properties of N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide?

N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 859.91 g/mol, XLogP of 3.95, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[2-amino-4-methoxy-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]phenyl]methylideneamino]ethylamino]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 170035868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).