3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H59F2N9O5 — CID 154690482

About 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154690482) has the molecular formula C49H59F2N9O5 and a molecular weight of 892.06 g/mol. Its IUPAC name is 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 154690482
• Molecular Formula: C49H59F2N9O5
• Molecular Weight: 892.06 g/mol
• Exact Mass: 891.46
• IUPAC Name: 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(Cc4ccc(CCOc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CCN(C(C)=O)C1)CCC2
• InChI: InChI=1S/C49H59F2N9O5/c1-30(61)58-21-16-41(40(28-58)47(53)59-18-4-5-33-23-37(34(25-52)26-54-2)38(46(50)51)24-43(33)59)55-35-14-19-57(20-15-35)27-32-10-8-31(9-11-32)17-22-65-44-7-3-6-36-39(44)29-60(49(36)64)42-12-13-45(62)56-48(42)63/h3,6-11,23-26,35,42,46-47,55H,4-5,12-22,27-29,52-53H2,1-2H3,(H,56,62,63)/b34-25+,54-26+
• InChIKey: PGMGFVRFABZIFU-VPVUUPMOSA-N
• XLogP: 4.80
• TPSA: 178.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.06
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154690482) is 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCN(Cc4ccc(CCOc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cc4)CC3)CCN(C(C)=O)C1)CCC2.

What is the InChIKey of 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PGMGFVRFABZIFU-VPVUUPMOSA-N. The full InChI is InChI=1S/C49H59F2N9O5/c1-30(61)58-21-16-41(40(28-58)47(53)59-18-4-5-33-23-37(34(25-52)26-54-2)38(46(50)51)24-43(33)59)55-35-14-19-57(20-15-35)27-32-10-8-31(9-11-32)17-22-65-44-7-3-6-36-39(44)29-60(49(36)64)42-12-13-45(62)56-48(42)63/h3,6-11,23-26,35,42,46-47,55H,4-5,12-22,27-29,52-53H2,1-2H3,(H,56,62,63)/b34-25+,54-26+.

What are the key properties of 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 892.06 g/mol, XLogP of 4.80, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-[4-[[4-[[1-acetyl-5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154690482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).