2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

C37H46N4O4 — CID 177251981

About 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile

2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177251981) has the molecular formula C37H46N4O4 and a molecular weight of 610.80 g/mol. Its IUPAC name is 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177251981
• Molecular Formula: C37H46N4O4
• Molecular Weight: 610.80 g/mol
• Exact Mass: 610.35
• IUPAC Name: 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN(C)Cc1ccc(C2CCCN2C(=O)C(C#N)=CC(C)(C)C)cc1
• InChI: InChI=1S/C37H46N4O4/c1-24-25(2)35(42)40(7)23-30(24)28-17-33(44-8)31(34(18-28)45-9)22-39(6)21-26-12-14-27(15-13-26)32-11-10-16-41(32)36(43)29(20-38)19-37(3,4)5/h12-15,17-19,23,32H,10-11,16,21-22H2,1-9H3
• InChIKey: UKQDGASKDUMRGS-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 87.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.80
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177251981) is 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile.

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

The canonical SMILES for 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN(C)Cc1ccc(C2CCCN2C(=O)C(C#N)=CC(C)(C)C)cc1.

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

The InChIKey is UKQDGASKDUMRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O4/c1-24-25(2)35(42)40(7)23-30(24)28-17-33(44-8)31(34(18-28)45-9)22-39(6)21-26-12-14-27(15-13-26)32-11-10-16-41(32)36(43)29(20-38)19-37(3,4)5/h12-15,17-19,23,32H,10-11,16,21-22H2,1-9H3.

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

2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 610.80 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl-methylamino]methyl]phenyl]pyrrolidine-1-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177251981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).