4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H47F3N8O7 — CID 172852237

About 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 172852237) has the molecular formula C43H47F3N8O7 and a molecular weight of 844.89 g/mol. Its IUPAC name is 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 172852237
• Molecular Formula: C43H47F3N8O7
• Molecular Weight: 844.89 g/mol
• Exact Mass: 844.35
• IUPAC Name: 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCN(C(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C43H47F3N8O7/c1-23(25-17-26(43(44,45)46)19-27(47)18-25)49-39-30-20-35(34(60-3)21-32(30)50-24(2)51-39)61-28-14-16-53(22-28)37(56)11-6-4-5-7-15-48-31-10-8-9-29-38(31)42(59)54(41(29)58)33-12-13-36(55)52-40(33)57/h8-10,17-21,23,28,33,48H,4-7,11-16,22,47H2,1-3H3,(H,49,50,51)(H,52,55,57)/t23-,28+,33?/m1/s1
• InChIKey: YFKQAQMFIPDKPZ-CZBUNRLKSA-N
• XLogP: 6.16
• TPSA: 198.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.89
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	4
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 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 172852237) is 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCN(C(=O)CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.

What is the InChIKey of 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is YFKQAQMFIPDKPZ-CZBUNRLKSA-N. The full InChI is InChI=1S/C43H47F3N8O7/c1-23(25-17-26(43(44,45)46)19-27(47)18-25)49-39-30-20-35(34(60-3)21-32(30)50-24(2)51-39)61-28-14-16-53(22-28)37(56)11-6-4-5-7-15-48-31-10-8-9-29-38(31)42(59)54(41(29)58)33-12-13-36(55)52-40(33)57/h8-10,17-21,23,28,33,48H,4-7,11-16,22,47H2,1-3H3,(H,49,50,51)(H,52,55,57)/t23-,28+,33?/m1/s1.

What are the key properties of 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 844.89 g/mol, XLogP of 6.16, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[(3S)-3-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxypyrrolidin-1-yl]-7-oxoheptyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 172852237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).