(E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide

C43H49N7O4S — CID 164531674

About (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide

(E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 164531674) has the molecular formula C43H49N7O4S and a molecular weight of 759.98 g/mol. Its IUPAC name is (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
• PubChem CID: 164531674
• Molecular Formula: C43H49N7O4S
• Molecular Weight: 759.98 g/mol
• Exact Mass: 759.36
• IUPAC Name: (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide
• SMILES: CCCC(c1ccc(CCCN2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1
• InChI: InChI=1S/C43H49N7O4S/c1-6-8-38(48(3)42(51)33(26-44)25-41-46-16-22-55-41)31-12-10-30(11-13-31)9-7-17-49-18-20-50(21-19-49)29-37-39(53-4)23-32(24-40(37)54-5)36-28-47(2)43(52)35-27-45-15-14-34(35)36/h10-16,22-25,27-28,38H,6-9,17-21,29H2,1-5H3/b33-25+
• InChIKey: NMORCAKNMMYUQK-INKHBPHZSA-N
• XLogP: 6.73
• TPSA: 116.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.98
LogP ≤ 5	6.73
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 (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide (CID 164531674) is (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide is CCCC(c1ccc(CCCN2CCN(Cc3c(OC)cc(-c4cn(C)c(=O)c5cnccc45)cc3OC)CC2)cc1)N(C)C(=O)/C(C#N)=C/c1nccs1.

What is the InChIKey of (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?

The InChIKey is NMORCAKNMMYUQK-INKHBPHZSA-N. The full InChI is InChI=1S/C43H49N7O4S/c1-6-8-38(48(3)42(51)33(26-44)25-41-46-16-22-55-41)31-12-10-30(11-13-31)9-7-17-49-18-20-50(21-19-49)29-37-39(53-4)23-32(24-40(37)54-5)36-28-47(2)43(52)35-27-45-15-14-34(35)36/h10-16,22-25,27-28,38H,6-9,17-21,29H2,1-5H3/b33-25+.

What are the key properties of (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide?

(E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 759.98 g/mol, XLogP of 6.73, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-N-[1-[4-[3-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperazin-1-yl]propyl]phenyl]butyl]-N-methyl-3-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 164531674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).