2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile

C40H41N7O4S — CID 177251978

About 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile

2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 177251978) has the molecular formula C40H41N7O4S and a molecular weight of 715.88 g/mol. Its IUPAC name is 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 177251978
• Molecular Formula: C40H41N7O4S
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.29
• IUPAC Name: 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)C(C#N)=Cc2nccs2)C3C)CC1
• InChI: InChI=1S/C40H41N7O4S/c1-26-30-7-5-6-27(31(30)9-12-47(26)39(48)29(21-41)20-38-43-11-17-52-38)23-45-13-15-46(16-14-45)25-35-36(50-3)18-28(19-37(35)51-4)34-24-44(2)40(49)33-22-42-10-8-32(33)34/h5-8,10-11,17-20,22,24,26H,9,12-16,23,25H2,1-4H3
• InChIKey: CGAUQLKIQQBFGH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 116.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.88
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile (CID 177251978) is 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)C(C#N)=Cc2nccs2)C3C)CC1.

What is the InChIKey of 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is CGAUQLKIQQBFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N7O4S/c1-26-30-7-5-6-27(31(30)9-12-47(26)39(48)29(21-41)20-38-43-11-17-52-38)23-45-13-15-46(16-14-45)25-35-36(50-3)18-28(19-37(35)51-4)34-24-44(2)40(49)33-22-42-10-8-32(33)34/h5-8,10-11,17-20,22,24,26H,9,12-16,23,25H2,1-4H3.

What are the key properties of 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile?

2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 715.88 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]methyl]-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3-(1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 177251978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).