3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C35H39N5O6 — CID 168931872

About 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 168931872) has the molecular formula C35H39N5O6 and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 168931872
• Molecular Formula: C35H39N5O6
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.29
• IUPAC Name: 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: COc1cc(C2=CN(C)C(=O)C(C)C2C)cc(OC)c1CN1CC(C#Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C1
• InChI: InChI=1S/C35H39N5O6/c1-20-21(2)34(43)37(3)18-25(20)24-14-30(45-5)26(31(15-24)46-6)19-39-16-23(17-39)8-7-22-9-10-27-29(13-22)38(4)35(44)40(27)28-11-12-32(41)36-33(28)42/h9-10,13-15,18,20-21,23,28H,11-12,16-17,19H2,1-6H3,(H,36,41,42)
• InChIKey: SXKPLFBTYZJIQZ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 115.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 168931872) is 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is COc1cc(C2=CN(C)C(=O)C(C)C2C)cc(OC)c1CN1CC(C#Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)C1.

What is the InChIKey of 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is SXKPLFBTYZJIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O6/c1-20-21(2)34(43)37(3)18-25(20)24-14-30(45-5)26(31(15-24)46-6)19-39-16-23(17-39)8-7-22-9-10-27-29(13-22)38(4)35(44)40(27)28-11-12-32(41)36-33(28)42/h9-10,13-15,18,20-21,23,28H,11-12,16-17,19H2,1-6H3,(H,36,41,42).

What are the key properties of 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 625.73 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[1-[[2,6-dimethoxy-4-(1,3,4-trimethyl-2-oxo-3,4-dihydropyridin-5-yl)phenyl]methyl]azetidin-3-yl]ethynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 168931872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).