4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H61F2N10O6+ — CID 154690683

About 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154690683) has the molecular formula C47H61F2N10O6+ and a molecular weight of 900.06 g/mol. Its IUPAC name is 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 154690683
• Molecular Formula: C47H61F2N10O6+
• Molecular Weight: 900.06 g/mol
• Exact Mass: 899.47
• IUPAC Name: 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)/[N+](=C(\N)C1CN(C(C)=O)CCC1NC1CCN(C3CCN(CCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)CCC2
• InChI: InChI=1S/C47H60F2N10O6/c1-28(60)57-20-14-37(36(27-57)44(51)58-15-4-5-29-23-34(30(25-50)26-52-2)35(43(48)49)24-39(29)58)53-31-10-18-56(19-11-31)32-12-16-55(17-13-32)21-22-65-40-7-3-6-33-42(40)47(64)59(46(33)63)38-8-9-41(61)54-45(38)62/h3,6-7,23-26,31-32,36-38,43,51,53H,4-5,8-22,27H2,1-2H3,(H3,50,52,54,61,62)/p+1
• InChIKey: AFGJQNJYCSUCQC-UHFFFAOYSA-O
• XLogP: 2.81
• TPSA: 199.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.06
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154690683) is 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)/[N+](=C(\N)C1CN(C(C)=O)CCC1NC1CCN(C3CCN(CCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1)CCC2.

What is the InChIKey of 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AFGJQNJYCSUCQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H60F2N10O6/c1-28(60)57-20-14-37(36(27-57)44(51)58-15-4-5-29-23-34(30(25-50)26-52-2)35(43(48)49)24-39(29)58)53-31-10-18-56(19-11-31)32-12-16-55(17-13-32)21-22-65-40-7-3-6-33-42(40)47(64)59(46(33)63)38-8-9-41(61)54-45(38)62/h3,6-7,23-26,31-32,36-38,43,51,53H,4-5,8-22,27H2,1-2H3,(H3,50,52,54,61,62)/p+1.

What are the key properties of 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 900.06 g/mol, XLogP of 2.81, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[4-[[1-acetyl-3-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]piperidin-4-yl]amino]piperidin-1-yl]piperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154690683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).