(Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C41H43N7O4S — CID 177321756

About (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 177321756) has the molecular formula C41H43N7O4S and a molecular weight of 729.91 g/mol. Its IUPAC name is (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 177321756
• Molecular Formula: C41H43N7O4S
• Molecular Weight: 729.91 g/mol
• Exact Mass: 729.31
• IUPAC Name: (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)/C(C#N)=C\c2ncc(C)s2)C3C)CC1
• InChI: InChI=1S/C41H43N7O4S/c1-26-21-44-39(53-26)19-30(20-42)40(49)48-12-10-32-28(7-6-8-31(32)27(48)2)23-46-13-15-47(16-14-46)25-36-37(51-4)17-29(18-38(36)52-5)35-24-45(3)41(50)34-22-43-11-9-33(34)35/h6-9,11,17-19,21-22,24,27H,10,12-16,23,25H2,1-5H3/b30-19-
• InChIKey: VZDXCHMRZDFHTD-FSGOGVSDSA-N
• XLogP: 5.75
• TPSA: 116.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.91
LogP ≤ 5	5.75
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 (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 177321756) is (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(Cc2cccc3c2CCN(C(=O)/C(C#N)=C\c2ncc(C)s2)C3C)CC1.

What is the InChIKey of (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is VZDXCHMRZDFHTD-FSGOGVSDSA-N. The full InChI is InChI=1S/C41H43N7O4S/c1-26-21-44-39(53-26)19-30(20-42)40(49)48-12-10-32-28(7-6-8-31(32)27(48)2)23-46-13-15-47(16-14-46)25-36-37(51-4)17-29(18-38(36)52-5)35-24-45(3)41(50)34-22-43-11-9-33(34)35/h6-9,11,17-19,21-22,24,27H,10,12-16,23,25H2,1-5H3/b30-19-.

What are the key properties of (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 729.91 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-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-(5-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 177321756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).