(Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide

C31H28ClN5O4 — CID 118857992

About (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide

(Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide (PubChem CID 118857992) has the molecular formula C31H28ClN5O4 and a molecular weight of 570.05 g/mol. Its IUPAC name is (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
• PubChem CID: 118857992
• Molecular Formula: C31H28ClN5O4
• Molecular Weight: 570.05 g/mol
• Exact Mass: 569.18
• IUPAC Name: (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide
• SMILES: COc1cccc(/C=C(\N)C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1
• InChI: InChI=1S/C31H28ClN5O4/c1-19-10-11-21-7-5-9-28(30(21)36-19)41-18-24-23(16-33)27(13-12-25(24)32)37(2)29(38)17-35-31(39)26(34)15-20-6-4-8-22(14-20)40-3/h4-15H,17-18,34H2,1-3H3,(H,35,39)/b26-15-
• InChIKey: IEFPOFDFZIRYPS-YSMPRRRNSA-N
• XLogP: 4.73
• TPSA: 130.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.05
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide (CID 118857992) is (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide is COc1cccc(/C=C(\N)C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2C#N)c1.

What is the InChIKey of (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?

The InChIKey is IEFPOFDFZIRYPS-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H28ClN5O4/c1-19-10-11-21-7-5-9-28(30(21)36-19)41-18-24-23(16-33)27(13-12-25(24)32)37(2)29(38)17-35-31(39)26(34)15-20-6-4-8-22(14-20)40-3/h4-15H,17-18,34H2,1-3H3,(H,35,39)/b26-15-.

What are the key properties of (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide?

(Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide has a molecular weight of 570.05 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-amino-N-[2-[4-chloro-2-cyano-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-(3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 118857992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).