2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile

C39H49N5O4 — CID 177252062

About 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile

2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177252062) has the molecular formula C39H49N5O4 and a molecular weight of 651.85 g/mol. Its IUPAC name is 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177252062
• Molecular Formula: C39H49N5O4
• Molecular Weight: 651.85 g/mol
• Exact Mass: 651.38
• IUPAC Name: 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC(N(C)c2ccc3c(c2)C(C)N(C(=O)C(C#N)=CC(C)(C)C)CC3)C1
• InChI: InChI=1S/C39H49N5O4/c1-24-25(2)37(45)41(7)22-33(24)28-15-35(47-9)34(36(16-28)48-10)23-43-20-31(21-43)42(8)30-12-11-27-13-14-44(26(3)32(27)17-30)38(46)29(19-40)18-39(4,5)6/h11-12,15-18,22,26,31H,13-14,20-21,23H2,1-10H3
• InChIKey: SAXFGFRLZMXETK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 91.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.85
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177252062) is 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CC(N(C)c2ccc3c(c2)C(C)N(C(=O)C(C#N)=CC(C)(C)C)CC3)C1.

What is the InChIKey of 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The InChIKey is SAXFGFRLZMXETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N5O4/c1-24-25(2)37(45)41(7)22-33(24)28-15-35(47-9)34(36(16-28)48-10)23-43-20-31(21-43)42(8)30-12-11-27-13-14-44(26(3)32(27)17-30)38(46)29(19-40)18-39(4,5)6/h11-12,15-18,22,26,31H,13-14,20-21,23H2,1-10H3.

What are the key properties of 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 651.85 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]azetidin-3-yl]-methylamino]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177252062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).