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

C46H55F2N9O6 — CID 171399512

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

3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171399512) has the molecular formula C46H55F2N9O6 and a molecular weight of 868.00 g/mol. Its IUPAC name is 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171399512
• Molecular Formula: C46H55F2N9O6
• Molecular Weight: 868.00 g/mol
• Exact Mass: 867.42
• IUPAC Name: 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCN(C(=O)CCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c3c1CN(C(C)=O)CC3)CCC2
• InChI: InChI=1S/C46H55F2N9O6/c1-28(58)54-20-16-37-36(26-54)44(55-17-7-8-29-22-33(30(24-49)25-50-2)34(43(47)48)23-39(29)55)52-57(37)31-14-18-53(19-15-31)42(60)11-4-3-5-21-63-40-10-6-9-32-35(40)27-56(46(32)62)38-12-13-41(59)51-45(38)61/h6,9-10,22-25,31,38,43H,3-5,7-8,11-21,26-27,49H2,1-2H3,(H,51,59,61)/b30-24+,50-25+
• InChIKey: WQXPRIRIVUJNQD-ZYYVZRTLSA-N
• XLogP: 5.37
• TPSA: 175.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.00
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171399512) is 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C/N=C/C(=C\N)c1cc2c(cc1C(F)F)N(c1nn(C3CCN(C(=O)CCCCCOc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c3c1CN(C(C)=O)CC3)CCC2.

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

The InChIKey is WQXPRIRIVUJNQD-ZYYVZRTLSA-N. The full InChI is InChI=1S/C46H55F2N9O6/c1-28(58)54-20-16-37-36(26-54)44(55-17-7-8-29-22-33(30(24-49)25-50-2)34(43(47)48)23-39(29)55)52-57(37)31-14-18-53(19-15-31)42(60)11-4-3-5-21-63-40-10-6-9-32-35(40)27-56(46(32)62)38-12-13-41(59)51-45(38)61/h6,9-10,22-25,31,38,43H,3-5,7-8,11-21,26-27,49H2,1-2H3,(H,51,59,61)/b30-24+,50-25+.

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

3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 868.00 g/mol, XLogP of 5.37, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[4-[5-acetyl-3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171399512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).