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

C48H57F2N9O5 — CID 166982671

About 3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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 166982671) has the molecular formula C48H57F2N9O5 and a molecular weight of 878.04 g/mol. Its IUPAC name is 3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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: 166982671
• Molecular Formula: C48H57F2N9O5
• Molecular Weight: 878.04 g/mol
• Exact Mass: 877.45
• IUPAC Name: 3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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: CC(=O)N1CCC(NC2CCN(Cc3cccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)CC2)=C(C(N)N2CCCc3cc(C4C=NN(C)C4)c(C(F)F)cc32)C1
• InChI: InChI=1S/C48H57F2N9O5/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/h3-4,6-7,9-10,20-23,33-34,41,45-46,53H,5,8,11-19,24-28,51H2,1-2H3,(H,54,61,62)
• InChIKey: ITWRIMWMRXZOOM-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 156.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.04
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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 166982671) is 3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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 CC(=O)N1CCC(NC2CCN(Cc3cccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c3)CC2)=C(C(N)N2CCCc3cc(C4C=NN(C)C4)c(C(F)F)cc32)C1.

What is the InChIKey of 3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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 ITWRIMWMRXZOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57F2N9O5/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/h3-4,6-7,9-10,20-23,33-34,41,45-46,53H,5,8,11-19,24-28,51H2,1-2H3,(H,54,61,62).

What are the key properties of 3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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 878.04 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[3-[[4-[[1-acetyl-5-[amino-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-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 166982671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).