3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H55F2N9O5 — CID 163709480

About 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 163709480) has the molecular formula C48H55F2N9O5 and a molecular weight of 876.02 g/mol. Its IUPAC name is 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 163709480
• Molecular Formula: C48H55F2N9O5
• Molecular Weight: 876.02 g/mol
• Exact Mass: 875.43
• IUPAC Name: 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [H]/N=C(\C1=C(NC2CCN(Cc3cccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21
• InChI: InChI=1S/C48H55F2N9O5/c1-29(60)57-19-15-40(39(26-57)46(51)58-16-5-8-32-21-36(33-23-52-55(2)25-33)37(45(49)50)22-42(32)58)53-34-13-17-56(18-14-34)24-30-6-3-7-31(20-30)28-64-43-10-4-9-35-38(43)27-59(48(35)63)41-11-12-44(61)54-47(41)62/h3-4,6-7,9-10,20-23,33-34,41,45,51,53H,5,8,11-19,24-28H2,1-2H3,(H,54,61,62)/b51-46+
• InChIKey: KHXVUKJRZFKACC-LQDSNLEASA-N
• XLogP: 5.47
• TPSA: 153.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.02
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 163709480) is 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [H]/N=C(\C1=C(NC2CCN(Cc3cccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(C3C=NN(C)C3)c(C(F)F)cc21.

What is the InChIKey of 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KHXVUKJRZFKACC-LQDSNLEASA-N. The full InChI is InChI=1S/C48H55F2N9O5/c1-29(60)57-19-15-40(39(26-57)46(51)58-16-5-8-32-21-36(33-23-52-55(2)25-33)37(45(49)50)22-42(32)58)53-34-13-17-56(18-14-34)24-30-6-3-7-31(20-30)28-64-43-10-4-9-35-38(43)27-59(48(35)63)41-11-12-44(61)54-47(41)62/h3-4,6-7,9-10,20-23,33-34,41,45,51,53H,5,8,11-19,24-28H2,1-2H3,(H,54,61,62)/b51-46+.

What are the key properties of 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 876.02 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[3-[[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 163709480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).