(3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C43H52F2N8O3 — CID 170727909

About (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione

(3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170727909) has the molecular formula C43H52F2N8O3 and a molecular weight of 766.94 g/mol. Its IUPAC name is (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170727909
• Molecular Formula: C43H52F2N8O3
• Molecular Weight: 766.94 g/mol
• Exact Mass: 766.41
• IUPAC Name: (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCC(c5ccc(N[C@@H]6CCC(=O)NC6=O)cc5)CC3)CO4)nc2)N1CC(F)F
• InChI: InChI=1S/C43H52F2N8O3/c1-27-20-34-33-4-2-3-5-35(33)49-39(34)40(53(27)25-37(44)45)31-22-46-42(47-23-31)52-18-14-43(15-19-52)21-28(26-56-43)24-51-16-12-30(13-17-51)29-6-8-32(9-7-29)48-36-10-11-38(54)50-41(36)55/h2-9,22-23,27-28,30,36-37,40,48-49H,10-21,24-26H2,1H3,(H,50,54,55)/t27-,28?,36-,40-/m1/s1
• InChIKey: RZFDGDVHVIXWFC-DOCLAVTASA-N
• XLogP: 6.03
• TPSA: 118.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.94
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170727909) is (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CCC(c5ccc(N[C@@H]6CCC(=O)NC6=O)cc5)CC3)CO4)nc2)N1CC(F)F.

What is the InChIKey of (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is RZFDGDVHVIXWFC-DOCLAVTASA-N. The full InChI is InChI=1S/C43H52F2N8O3/c1-27-20-34-33-4-2-3-5-35(33)49-39(34)40(53(27)25-37(44)45)31-22-46-42(47-23-31)52-18-14-43(15-19-52)21-28(26-56-43)24-51-16-12-30(13-17-51)29-6-8-32(9-7-29)48-36-10-11-38(54)50-41(36)55/h2-9,22-23,27-28,30,36-37,40,48-49H,10-21,24-26H2,1H3,(H,50,54,55)/t27-,28?,36-,40-/m1/s1.

What are the key properties of (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

(3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 766.94 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[1-[[8-[5-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170727909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).