4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H60F2N10O7 — CID 154690497

About 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154690497) has the molecular formula C48H60F2N10O7 and a molecular weight of 927.07 g/mol. Its IUPAC name is 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 154690497
• Molecular Formula: C48H60F2N10O7
• Molecular Weight: 927.07 g/mol
• Exact Mass: 926.46
• IUPAC Name: 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [H]/N=C(\C1CN(C(C)=O)CCC1NC1CCN(C(=O)CN2CCC(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21
• InChI: InChI=1S/C48H60F2N10O7/c1-28(61)58-20-14-37(36(25-58)45(52)59-15-4-5-30-21-34(31(23-51)24-53-2)35(44(49)50)22-39(30)59)54-32-12-18-57(19-13-32)42(63)26-56-16-10-29(11-17-56)27-67-40-7-3-6-33-43(40)48(66)60(47(33)65)38-8-9-41(62)55-46(38)64/h3,6-7,21-24,29,32,36-38,44,52,54H,4-5,8-20,25-27,51H2,1-2H3,(H,55,62,64)/b31-23+,52-45+,53-24+
• InChIKey: AJSJHCXMSCDIDH-PJADWBCTSA-N
• XLogP: 3.36
• TPSA: 214.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.07
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154690497) is 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [H]/N=C(\C1CN(C(C)=O)CCC1NC1CCN(C(=O)CN2CCC(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1)N1CCCc2cc(C(=C/N)/C=N/C)c(C(F)F)cc21.

What is the InChIKey of 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is AJSJHCXMSCDIDH-PJADWBCTSA-N. The full InChI is InChI=1S/C48H60F2N10O7/c1-28(61)58-20-14-37(36(25-58)45(52)59-15-4-5-30-21-34(31(23-51)24-53-2)35(44(49)50)22-39(30)59)54-32-12-18-57(19-13-32)42(63)26-56-16-10-29(11-17-56)27-67-40-7-3-6-33-43(40)48(66)60(47(33)65)38-8-9-41(62)55-46(38)64/h3,6-7,21-24,29,32,36-38,44,52,54H,4-5,8-20,25-27,51H2,1-2H3,(H,55,62,64)/b31-23+,52-45+,53-24+.

What are the key properties of 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 927.07 g/mol, XLogP of 3.36, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[4-[[1-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]piperidin-4-yl]amino]piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154690497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).