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

C41H51FN4O4 — CID 177321976

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

(E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile (PubChem CID 177321976) has the molecular formula C41H51FN4O4 and a molecular weight of 682.88 g/mol. Its IUPAC name is (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177321976
• Molecular Formula: C41H51FN4O4
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.39
• IUPAC Name: (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
• SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCC(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/C(C)(C)CF)[C@H]3C)CC1
• InChI: InChI=1S/C41H51FN4O4/c1-26-27(2)39(47)44(6)23-35(26)31-19-37(49-7)36(38(20-31)50-8)24-45-15-12-29(13-16-45)18-30-10-9-11-33-28(3)46(17-14-34(30)33)40(48)32(22-43)21-41(4,5)25-42/h9-11,19-21,23,28-29H,12-18,24-25H2,1-8H3/b32-21+/t28-/m0/s1
• InChIKey: LTAWVULZTGWDTA-NETJCWARSA-N
• XLogP: 7.03
• TPSA: 87.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	7.03
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 (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

The IUPAC name of (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile (CID 177321976) is (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile.

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

The canonical SMILES for (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile is COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CN1CCC(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/C(C)(C)CF)[C@H]3C)CC1.

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

The InChIKey is LTAWVULZTGWDTA-NETJCWARSA-N. The full InChI is InChI=1S/C41H51FN4O4/c1-26-27(2)39(47)44(6)23-35(26)31-19-37(49-7)36(38(20-31)50-8)24-45-15-12-29(13-16-45)18-30-10-9-11-33-28(3)46(17-14-34(30)33)40(48)32(22-43)21-41(4,5)25-42/h9-11,19-21,23,28-29H,12-18,24-25H2,1-8H3/b32-21+/t28-/m0/s1.

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

(E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile has a molecular weight of 682.88 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(1S)-5-[[1-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]piperidin-4-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177321976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).