3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

C46H54F2N8O5 — CID 164924542

About 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164924542) has the molecular formula C46H54F2N8O5 and a molecular weight of 836.98 g/mol. Its IUPAC name is 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164924542
• Molecular Formula: C46H54F2N8O5
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.42
• IUPAC Name: 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
• SMILES: COC1C=C(N2CCC3(CCN(C(=O)CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6)CC3)CC2)C=CC1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F
• InChI: InChI=1S/C46H54F2N8O5/c1-27-17-35-32(5-6-37-36(35)21-49-51-37)43(55(27)25-40(47)48)33-4-3-31(20-39(33)61-2)53-13-9-46(10-14-53)11-15-54(16-12-46)42(58)26-52-22-28-18-30-24-56(38-7-8-41(57)50-44(38)59)45(60)34(30)19-29(28)23-52/h3-6,18-21,27,33,38-40,43H,7-17,22-26H2,1-2H3,(H,49,51)(H,50,57,59)/t27-,33?,38?,39?,43+/m1/s1
• InChIKey: FATHKHAQEKMQJH-BSDLRHDFSA-N
• XLogP: 4.68
• TPSA: 134.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	836.98
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione (CID 164924542) is 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is COC1C=C(N2CCC3(CCN(C(=O)CN4Cc5cc6c(cc5C4)C(=O)N(C4CCC(=O)NC4=O)C6)CC3)CC2)C=CC1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(F)F.

What is the InChIKey of 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is FATHKHAQEKMQJH-BSDLRHDFSA-N. The full InChI is InChI=1S/C46H54F2N8O5/c1-27-17-35-32(5-6-37-36(35)21-49-51-37)43(55(27)25-40(47)48)33-4-3-31(20-39(33)61-2)53-13-9-46(10-14-53)11-15-54(16-12-46)42(58)26-52-22-28-18-30-24-56(38-7-8-41(57)50-44(38)59)45(60)34(30)19-29(28)23-52/h3-6,18-21,27,33,38-40,43H,7-17,22-26H2,1-2H3,(H,49,51)(H,50,57,59)/t27-,33?,38?,39?,43+/m1/s1.

What are the key properties of 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 836.98 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[9-[4-[(6R,8R)-7-(2,2-difluoroethyl)-8-methyl-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinolin-6-yl]-3-methoxycyclohexa-1,5-dien-1-yl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164924542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).