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

C42H55N5O4 — CID 177322076

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

(E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (PubChem CID 177322076) has the molecular formula C42H55N5O4 and a molecular weight of 693.93 g/mol. Its IUPAC name is (E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile
• PubChem CID: 177322076
• Molecular Formula: C42H55N5O4
• Molecular Weight: 693.93 g/mol
• Exact Mass: 693.43
• IUPAC Name: (E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-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)c1CN1C[C@@H](C)N(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/C(C)(C)C)C3C)C[C@@H]1C
• InChI: InChI=1S/C42H55N5O4/c1-26-22-46(25-37-38(50-10)17-32(18-39(37)51-11)36-24-44(9)40(48)29(4)28(36)3)27(2)21-45(26)23-31-13-12-14-34-30(5)47(16-15-35(31)34)41(49)33(20-43)19-42(6,7)8/h12-14,17-19,24,26-27,30H,15-16,21-23,25H2,1-11H3/b33-19+/t26-,27+,30?/m1/s1
• InChIKey: NZXBSQNPKKSPRL-CAWZIVNWSA-N
• XLogP: 6.72
• TPSA: 91.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.93
LogP ≤ 5	6.72
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-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile?

The IUPAC name of (E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile (CID 177322076) is (E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile.

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

The canonical SMILES for (E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-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)c1CN1C[C@@H](C)N(Cc2cccc3c2CCN(C(=O)/C(C#N)=C/C(C)(C)C)C3C)C[C@@H]1C.

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

The InChIKey is NZXBSQNPKKSPRL-CAWZIVNWSA-N. The full InChI is InChI=1S/C42H55N5O4/c1-26-22-46(25-37-38(50-10)17-32(18-39(37)51-11)36-24-44(9)40(48)29(4)28(36)3)27(2)21-45(26)23-31-13-12-14-34-30(5)47(16-15-35(31)34)41(49)33(20-43)19-42(6,7)8/h12-14,17-19,24,26-27,30H,15-16,21-23,25H2,1-11H3/b33-19+/t26-,27+,30?/m1/s1.

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

(E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile has a molecular weight of 693.93 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[5-[[(2R,5S)-4-[[2,6-dimethoxy-4-(1,4,5-trimethyl-6-oxo-3-pyridinyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 177322076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).