N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide

C45H53F4N7O8 — CID 167194501

About N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide

N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide (PubChem CID 167194501) has the molecular formula C45H53F4N7O8 and a molecular weight of 895.95 g/mol. Its IUPAC name is N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide
• PubChem CID: 167194501
• Molecular Formula: C45H53F4N7O8
• Molecular Weight: 895.95 g/mol
• Exact Mass: 895.39
• IUPAC Name: N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1OCC1(CN(C)C(=O)CCOCCOCCNc2ccccc2C(=O)N(C)C2CCC(=O)NC2=O)CC1
• InChI: InChI=1S/C45H53F4N7O8/c1-27(29-10-8-11-32(40(29)46)45(47,48)49)51-41-31-23-37(36(61-5)24-34(31)52-28(2)53-41)64-26-44(16-17-44)25-55(3)39(58)15-19-62-21-22-63-20-18-50-33-12-7-6-9-30(33)43(60)56(4)35-13-14-38(57)54-42(35)59/h6-12,23-24,27,35,50H,13-22,25-26H2,1-5H3,(H,51,52,53)(H,54,57,59)/t27-,35?/m1/s1
• InChIKey: XZTOHZFFCPWTBY-SDTLAYBJSA-N
• XLogP: 6.31
• TPSA: 173.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.95
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide?

The IUPAC name of N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide (CID 167194501) is N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide.

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

The canonical SMILES for N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3F)c2cc1OCC1(CN(C)C(=O)CCOCCOCCNc2ccccc2C(=O)N(C)C2CCC(=O)NC2=O)CC1.

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

The InChIKey is XZTOHZFFCPWTBY-SDTLAYBJSA-N. The full InChI is InChI=1S/C45H53F4N7O8/c1-27(29-10-8-11-32(40(29)46)45(47,48)49)51-41-31-23-37(36(61-5)24-34(31)52-28(2)53-41)64-26-44(16-17-44)25-55(3)39(58)15-19-62-21-22-63-20-18-50-33-12-7-6-9-30(33)43(60)56(4)35-13-14-38(57)54-42(35)59/h6-12,23-24,27,35,50H,13-22,25-26H2,1-5H3,(H,51,52,53)(H,54,57,59)/t27-,35?/m1/s1.

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

N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide has a molecular weight of 895.95 g/mol, XLogP of 6.31, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dioxopiperidin-3-yl)-2-[2-[2-[3-[[1-[[4-[[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]oxymethyl]cyclopropyl]methyl-methylamino]-3-oxopropoxy]ethoxy]ethylamino]-N-methylbenzamide is sourced from PubChem (CID 167194501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).