3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H62FN9O4 — CID 155184454

About 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155184454) has the molecular formula C48H62FN9O4 and a molecular weight of 848.08 g/mol. Its IUPAC name is 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155184454
• Molecular Formula: C48H62FN9O4
• Molecular Weight: 848.08 g/mol
• Exact Mass: 847.49
• IUPAC Name: 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCCCN(CCC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CCOCC3)nc2)N1CC(C)(C)F
• InChI: InChI=1S/C48H62FN9O4/c1-32-26-39-38-8-4-5-9-40(38)52-43(39)44(58(32)31-48(2,3)49)35-28-50-47(51-29-35)56-18-7-6-17-54(22-24-62-25-23-56)19-14-33-15-20-55(21-16-33)36-10-11-37-34(27-36)30-57(46(37)61)41-12-13-42(59)53-45(41)60/h4-5,8-11,27-29,32-33,41,44,52H,6-7,12-26,30-31H2,1-3H3,(H,53,59,60)/t32-,41?,44-/m1/s1
• InChIKey: OLCJOLKQRLNENB-GNDFOHGCSA-N
• XLogP: 6.03
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.08
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155184454) is 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCCCN(CCC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CCOCC3)nc2)N1CC(C)(C)F.

What is the InChIKey of 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OLCJOLKQRLNENB-GNDFOHGCSA-N. The full InChI is InChI=1S/C48H62FN9O4/c1-32-26-39-38-8-4-5-9-40(38)52-43(39)44(58(32)31-48(2,3)49)35-28-50-47(51-29-35)56-18-7-6-17-54(22-24-62-25-23-56)19-14-33-15-20-55(21-16-33)36-10-11-37-34(27-36)30-57(46(37)61)41-12-13-42(59)53-45(41)60/h4-5,8-11,27-29,32-33,41,44,52H,6-7,12-26,30-31H2,1-3H3,(H,53,59,60)/t32-,41?,44-/m1/s1.

What are the key properties of 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 848.08 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[2-[9-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-4,9-diazacycloundec-4-yl]ethyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155184454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).