1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide

C42H45F3N8O7 — CID 175792091

About 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide

1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide (PubChem CID 175792091) has the molecular formula C42H45F3N8O7 and a molecular weight of 830.87 g/mol. Its IUPAC name is 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide
• PubChem CID: 175792091
• Molecular Formula: C42H45F3N8O7
• Molecular Weight: 830.87 g/mol
• Exact Mass: 830.34
• IUPAC Name: 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C42H45F3N8O7/c1-22(24-16-25(42(43,44)45)18-26(46)17-24)49-36-28-19-33(32(59-3)20-30(28)50-23(2)51-36)60-21-41(12-13-41)40(58)48-15-6-4-5-14-47-29-9-7-8-27-35(29)39(57)53(38(27)56)31-10-11-34(54)52-37(31)55/h7-9,16-20,22,31,47H,4-6,10-15,21,46H2,1-3H3,(H,48,58)(H,49,50,51)(H,52,54,55)/t22-,31?/m1/s1
• InChIKey: APSBEDPXPNWIIT-HJZHLRNFSA-N
• XLogP: 5.68
• TPSA: 206.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.87
LogP ≤ 5	5.68
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide (CID 175792091) is 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OCC1(C(=O)NCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

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

The InChIKey is APSBEDPXPNWIIT-HJZHLRNFSA-N. The full InChI is InChI=1S/C42H45F3N8O7/c1-22(24-16-25(42(43,44)45)18-26(46)17-24)49-36-28-19-33(32(59-3)20-30(28)50-23(2)51-36)60-21-41(12-13-41)40(58)48-15-6-4-5-14-47-29-9-7-8-27-35(29)39(57)53(38(27)56)31-10-11-34(54)52-37(31)55/h7-9,16-20,22,31,47H,4-6,10-15,21,46H2,1-3H3,(H,48,58)(H,49,50,51)(H,52,54,55)/t22-,31?/m1/s1.

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

1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide has a molecular weight of 830.87 g/mol, XLogP of 5.68, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 175792091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).