2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide

C48H58F2N10O7 — CID 154690433

About 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide

2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide (PubChem CID 154690433) has the molecular formula C48H58F2N10O7 and a molecular weight of 925.05 g/mol. Its IUPAC name is 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide
• PubChem CID: 154690433
• Molecular Formula: C48H58F2N10O7
• Molecular Weight: 925.05 g/mol
• Exact Mass: 924.45
• IUPAC Name: 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide
• SMILES: CC(=O)N1CCc2c(c(N3CCCc4cc(C(=C/N)/C=N/CC(=O)NCCCCCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)c(C(F)F)cc43)nn2C2CCOCC2)C1
• InChI: InChI=1S/C48H58F2N10O7/c1-29(61)57-19-13-39-38(28-57)45(56-60(39)33-14-20-67-21-15-33)58-18-7-8-30-22-35(36(44(49)50)24-41(30)58)31(25-51)26-52-27-43(63)54-17-6-4-2-3-5-16-53-32-9-10-34-37(23-32)48(66)59(47(34)65)40-11-12-42(62)55-46(40)64/h9-10,22-26,33,40,44,53H,2-8,11-21,27-28,51H2,1H3,(H,54,63)(H,55,62,64)/b31-25+,52-26+
• InChIKey: HUYMZFFABOCXRA-CHQKCPNPSA-N
• XLogP: 5.11
• TPSA: 213.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide?

The IUPAC name of 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide (CID 154690433) is 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide.

What is the SMILES notation for 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide?

The canonical SMILES for 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide is CC(=O)N1CCc2c(c(N3CCCc4cc(C(=C/N)/C=N/CC(=O)NCCCCCCCNc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)c(C(F)F)cc43)nn2C2CCOCC2)C1.

What is the InChIKey of 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide?

The InChIKey is HUYMZFFABOCXRA-CHQKCPNPSA-N. The full InChI is InChI=1S/C48H58F2N10O7/c1-29(61)57-19-13-39-38(28-57)45(56-60(39)33-14-20-67-21-15-33)58-18-7-8-30-22-35(36(44(49)50)24-41(30)58)31(25-51)26-52-27-43(63)54-17-6-4-2-3-5-16-53-32-9-10-34-37(23-32)48(66)59(47(34)65)40-11-12-42(62)55-46(40)64/h9-10,22-26,33,40,44,53H,2-8,11-21,27-28,51H2,1H3,(H,54,63)(H,55,62,64)/b31-25+,52-26+.

What are the key properties of 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide?

2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide has a molecular weight of 925.05 g/mol, XLogP of 5.11, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-2-[1-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]amino]-N-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]heptyl]acetamide is sourced from PubChem (CID 154690433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).