[(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

C47H58F2N9O7+ — CID 154690474

About [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

[(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (PubChem CID 154690474) has the molecular formula C47H58F2N9O7+ and a molecular weight of 899.03 g/mol. Its IUPAC name is [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

Molecular Properties

• Compound Name: [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
• PubChem CID: 154690474
• Molecular Formula: C47H58F2N9O7+
• Molecular Weight: 899.03 g/mol
• Exact Mass: 898.44
• IUPAC Name: [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
• SMILES: C/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCN(C(=O)CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N1C)CCC2
• InChI: InChI=1S/C47H57F2N9O7/c1-28(59)55-21-17-36-35(27-55)45(56-18-8-9-29-23-33(30(25-50)26-51-2)34(43(48)49)24-38(29)56)53(3)58(36)31-15-19-54(20-16-31)41(61)12-5-4-6-22-65-39-11-7-10-32-42(39)47(64)57(46(32)63)37-13-14-40(60)52-44(37)62/h7,10-11,23-26,31,37,43,45H,4-6,8-9,12-22,27,50H2,1-3H3,(H,52,60,62)/p+1/b30-25+,51-26+
• InChIKey: HVFLOOHQIUKXBF-WVOBIMGYSA-O
• XLogP: 2.48
• TPSA: 183.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.03
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

The IUPAC name of [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (CID 154690474) is [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

What is the SMILES notation for [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

The canonical SMILES for [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is C/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C1C3=C(CCN(C(C)=O)C3)N(C3CCN(C(=O)CCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)N1C)CCC2.

What is the InChIKey of [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

The InChIKey is HVFLOOHQIUKXBF-WVOBIMGYSA-O. The full InChI is InChI=1S/C47H57F2N9O7/c1-28(59)55-21-17-36-35(27-55)45(56-18-8-9-29-23-33(30(25-50)26-51-2)34(43(48)49)24-38(29)56)53(3)58(36)31-15-19-54(20-16-31)41(61)12-5-4-6-22-65-39-11-7-10-32-42(39)47(64)57(46(32)63)37-13-14-40(60)52-44(37)62/h7,10-11,23-26,31,37,43,45H,4-6,8-9,12-22,27,50H2,1-3H3,(H,52,60,62)/p+1/b30-25+,51-26+.

What are the key properties of [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?

[(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium has a molecular weight of 899.03 g/mol, XLogP of 2.48, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[1-[5-acetyl-1-[1-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyhexanoyl]piperidin-4-yl]-2-methyl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is sourced from PubChem (CID 154690474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).