(E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile

C43H55N5O4 — CID 177322010

About (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile

(E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177322010) has the molecular formula C43H55N5O4 and a molecular weight of 705.94 g/mol. Its IUPAC name is (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177322010
• Molecular Formula: C43H55N5O4
• Molecular Weight: 705.94 g/mol
• Exact Mass: 705.43
• IUPAC Name: (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-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)c1CN1CCC2(CC1)CCN(c1cccc3c1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C3C)C2
• InChI: InChI=1S/C43H55N5O4/c1-28-29(2)40(49)45(7)25-35(28)31-21-38(51-8)36(39(22-31)52-9)26-46-18-14-43(15-19-46)16-20-47(27-43)37-12-10-11-33-30(3)48(17-13-34(33)37)41(50)32(24-44)23-42(4,5)6/h10-12,21-23,25,30H,13-20,26-27H2,1-9H3/b32-23+
• InChIKey: QGVZMGUGORWVDK-AWSUPERCSA-N
• XLogP: 7.12
• TPSA: 91.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.94
LogP ≤ 5	7.12
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-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177322010) is (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

What is the SMILES notation for (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The canonical SMILES for (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-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)c1CN1CCC2(CC1)CCN(c1cccc3c1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C3C)C2.

What is the InChIKey of (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The InChIKey is QGVZMGUGORWVDK-AWSUPERCSA-N. The full InChI is InChI=1S/C43H55N5O4/c1-28-29(2)40(49)45(7)25-35(28)31-21-38(51-8)36(39(22-31)52-9)26-46-18-14-43(15-19-46)16-20-47(27-43)37-12-10-11-33-30(3)48(17-13-34(33)37)41(50)32(24-44)23-42(4,5)6/h10-12,21-23,25,30H,13-20,26-27H2,1-9H3/b32-23+.

What are the key properties of (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

(E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 705.94 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-[8-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177322010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).