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

C41H52N4O5 — CID 177252104

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

2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177252104) has the molecular formula C41H52N4O5 and a molecular weight of 680.89 g/mol. Its IUPAC name is 2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177252104
• Molecular Formula: C41H52N4O5
• Molecular Weight: 680.89 g/mol
• Exact Mass: 680.39
• IUPAC Name: 2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-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)c1CN1CCC(O)(Cc2cccc3c2CCN(C(=O)C(C#N)=CC(C)(C)C)C3C)CC1
• InChI: InChI=1S/C41H52N4O5/c1-26-27(2)38(46)43(7)24-34(26)30-19-36(49-8)35(37(20-30)50-9)25-44-17-14-41(48,15-18-44)22-29-11-10-12-32-28(3)45(16-13-33(29)32)39(47)31(23-42)21-40(4,5)6/h10-12,19-21,24,28,48H,13-18,22,25H2,1-9H3
• InChIKey: FOFBORJKTWRTAQ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 108.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.89
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
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-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177252104) is 2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

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

The canonical SMILES for 2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-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)c1CN1CCC(O)(Cc2cccc3c2CCN(C(=O)C(C#N)=CC(C)(C)C)C3C)CC1.

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

The InChIKey is FOFBORJKTWRTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O5/c1-26-27(2)38(46)43(7)24-34(26)30-19-36(49-8)35(37(20-30)50-9)25-44-17-14-41(48,15-18-44)22-29-11-10-12-32-28(3)45(16-13-33(29)32)39(47)31(23-42)21-40(4,5)6/h10-12,19-21,24,28,48H,13-18,22,25H2,1-9H3.

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

2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 680.89 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177252104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).