1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione

C47H60F3N9O5 — CID 170728175

About 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione

1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione (PubChem CID 170728175) has the molecular formula C47H60F3N9O5 and a molecular weight of 888.05 g/mol. Its IUPAC name is 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione.

Molecular Properties

• Compound Name: 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione
• PubChem CID: 170728175
• Molecular Formula: C47H60F3N9O5
• Molecular Weight: 888.05 g/mol
• Exact Mass: 887.47
• IUPAC Name: 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione
• SMILES: C=N/C=C(\C=N\CCC1(CCNC)CCC(CN2CCC3(CC2)COc2c3ccc3c2CNC3=O)CO1)C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F.O=C1CCCC(=O)N1
• InChI: InChI=1S/C42H53F3N8O3.C5H7NO2/c1-27-18-32-30(5-7-36-33(32)22-50-51-36)37(53(27)25-42(43,44)45)29(19-47-3)20-48-15-11-41(10-14-46-2)9-8-28(24-56-41)23-52-16-12-40(13-17-52)26-55-38-34-21-49-39(54)31(34)4-6-35(38)40;7-4-2-1-3-5(8)6-4/h4-7,19-20,22,27-28,37,46H,3,8-18,21,23-26H2,1-2H3,(H,49,54)(H,50,51);1-3H2,(H,6,7,8)/b29-19+,48-20+;/t27-,28?,37?,41?;/m1./s1
• InChIKey: KQHPZGGKTUXQCS-QKKGNXKTSA-N
• XLogP: 5.72
• TPSA: 165.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.05
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione?

The IUPAC name of 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione (CID 170728175) is 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione.

What is the SMILES notation for 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione?

The canonical SMILES for 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione is C=N/C=C(\C=N\CCC1(CCNC)CCC(CN2CCC3(CC2)COc2c3ccc3c2CNC3=O)CO1)C1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)(F)F.O=C1CCCC(=O)N1.

What is the InChIKey of 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione?

The InChIKey is KQHPZGGKTUXQCS-QKKGNXKTSA-N. The full InChI is InChI=1S/C42H53F3N8O3.C5H7NO2/c1-27-18-32-30(5-7-36-33(32)22-50-51-36)37(53(27)25-42(43,44)45)29(19-47-3)20-48-15-11-41(10-14-46-2)9-8-28(24-56-41)23-52-16-12-40(13-17-52)26-55-38-34-21-49-39(54)31(34)4-6-35(38)40;7-4-2-1-3-5(8)6-4/h4-7,19-20,22,27-28,37,46H,3,8-18,21,23-26H2,1-2H3,(H,49,54)(H,50,51);1-3H2,(H,6,7,8)/b29-19+,48-20+;/t27-,28?,37?,41?;/m1./s1.

What are the key properties of 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione?

1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione has a molecular weight of 888.05 g/mol, XLogP of 5.72, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[6-[2-(methylamino)ethyl]-6-[2-[[(Z)-3-(methylideneamino)-2-[(8R)-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]prop-2-enylidene]amino]ethyl]oxan-3-yl]methyl]spiro[7,8-dihydro-2H-furo[2,3-e]isoindole-3,4'-piperidine]-6-one;piperidine-2,6-dione is sourced from PubChem (CID 170728175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).