(E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile

C44H56FN5O4 — CID 177322083

About (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile

(E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile (PubChem CID 177322083) has the molecular formula C44H56FN5O4 and a molecular weight of 737.96 g/mol. Its IUPAC name is (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177322083
• Molecular Formula: C44H56FN5O4
• Molecular Weight: 737.96 g/mol
• Exact Mass: 737.43
• IUPAC Name: (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-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)c1CN1CCN(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/C(C)(C)CF)[C@@H]3C(C)C)CC12CC2
• InChI: InChI=1S/C44H56FN5O4/c1-28(2)40-35-12-10-11-31(34(35)13-16-50(40)42(52)33(22-46)21-43(5,6)26-45)23-48-17-18-49(44(27-48)14-15-44)25-37-38(53-8)19-32(20-39(37)54-9)36-24-47(7)41(51)30(4)29(36)3/h10-12,19-21,24,28,40H,13-18,23,25-27H2,1-9H3/b33-21+/t40-/m1/s1
• InChIKey: VWWOQKXYSFKAST-MDSHESAPSA-N
• XLogP: 7.06
• TPSA: 91.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.96
LogP ≤ 5	7.06
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 (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

The IUPAC name of (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile (CID 177322083) is (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-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)c1CN1CCN(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/C(C)(C)CF)[C@@H]3C(C)C)CC12CC2.

What is the InChIKey of (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

The InChIKey is VWWOQKXYSFKAST-MDSHESAPSA-N. The full InChI is InChI=1S/C44H56FN5O4/c1-28(2)40-35-12-10-11-31(34(35)13-16-50(40)42(52)33(22-46)21-43(5,6)26-45)23-48-17-18-49(44(27-48)14-15-44)25-37-38(53-8)19-32(20-39(37)54-9)36-24-47(7)41(51)30(4)29(36)3/h10-12,19-21,24,28,40H,13-18,23,25-27H2,1-9H3/b33-21+/t40-/m1/s1.

What are the key properties of (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile?

(E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile has a molecular weight of 737.96 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(1R)-5-[[4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-4,7-diazaspiro[2.5]octan-7-yl]methyl]-1-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-fluoro-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177322083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).