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

C39H48N4O5 — CID 177251977

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

2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177251977) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is 2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177251977
• Molecular Formula: C39H48N4O5
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.36
• IUPAC Name: 2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-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[C@@H](Oc2cccc3c2CCN(C(=O)C(C#N)=CC(C)(C)C)C3C)C1
• InChI: InChI=1S/C39H48N4O5/c1-24-25(2)37(44)41(7)22-32(24)27-17-35(46-8)33(36(18-27)47-9)23-42-15-13-29(21-42)48-34-12-10-11-30-26(3)43(16-14-31(30)34)38(45)28(20-40)19-39(4,5)6/h10-12,17-19,22,26,29H,13-16,21,23H2,1-9H3/t26?,29-/m1/s1
• InChIKey: XNYWDTZWXAMHTQ-BNGNXUGRSA-N
• XLogP: 6.28
• TPSA: 97.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	6.28
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-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of 2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177251977) is 2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

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

The canonical SMILES for 2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-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[C@@H](Oc2cccc3c2CCN(C(=O)C(C#N)=CC(C)(C)C)C3C)C1.

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

The InChIKey is XNYWDTZWXAMHTQ-BNGNXUGRSA-N. The full InChI is InChI=1S/C39H48N4O5/c1-24-25(2)37(44)41(7)22-32(24)27-17-35(46-8)33(36(18-27)47-9)23-42-15-13-29(21-42)48-34-12-10-11-30-26(3)43(16-14-31(30)34)38(45)28(20-40)19-39(4,5)6/h10-12,17-19,22,26,29H,13-16,21,23H2,1-9H3/t26?,29-/m1/s1.

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

2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 652.84 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3R)-1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]pyrrolidin-3-yl]oxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177251977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).