N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide

C44H49F3N8O8 — CID 175321548

About N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide (PubChem CID 175321548) has the molecular formula C44H49F3N8O8 and a molecular weight of 874.92 g/mol. Its IUPAC name is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide.

Molecular Properties

• Compound Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide
• PubChem CID: 175321548
• Molecular Formula: C44H49F3N8O8
• Molecular Weight: 874.92 g/mol
• Exact Mass: 874.36
• IUPAC Name: N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)CCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C44H49F3N8O8/c1-24(26-17-27(44(45,46)47)19-28(48)18-26)50-39-30-20-35(34(61-4)21-32(30)51-25(2)52-39)63-23-43(12-13-43)22-54(3)37(57)9-6-15-62-16-14-49-31-8-5-7-29-38(31)42(60)55(41(29)59)33-10-11-36(56)53-40(33)58/h5,7-8,17-21,24,33,49H,6,9-16,22-23,48H2,1-4H3,(H,50,51,52)(H,53,56,58)/t24-,33?/m1/s1
• InChIKey: IITCOKMRHXKHMH-HVQYUPJGSA-N
• XLogP: 5.65
• TPSA: 207.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.92
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide?

The IUPAC name of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide (CID 175321548) is N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide.

What is the SMILES notation for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide?

The canonical SMILES for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(CN(C)C(=O)CCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide?

The InChIKey is IITCOKMRHXKHMH-HVQYUPJGSA-N. The full InChI is InChI=1S/C44H49F3N8O8/c1-24(26-17-27(44(45,46)47)19-28(48)18-26)50-39-30-20-35(34(61-4)21-32(30)51-25(2)52-39)63-23-43(12-13-43)22-54(3)37(57)9-6-15-62-16-14-49-31-8-5-7-29-38(31)42(60)55(41(29)59)33-10-11-36(56)53-40(33)58/h5,7-8,17-21,24,33,49H,6,9-16,22-23,48H2,1-4H3,(H,50,51,52)(H,53,56,58)/t24-,33?/m1/s1.

What are the key properties of N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide?

N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide has a molecular weight of 874.92 g/mol, XLogP of 5.65, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl]-4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]-N-methylbutanamide is sourced from PubChem (CID 175321548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).