N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C32H29Cl2N5O4 — CID 54559155

About N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 54559155) has the molecular formula C32H29Cl2N5O4 and a molecular weight of 618.52 g/mol. Its IUPAC name is N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 54559155
• Molecular Formula: C32H29Cl2N5O4
• Molecular Weight: 618.52 g/mol
• Exact Mass: 617.16
• IUPAC Name: N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
• SMILES: Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(N5CCCC5=O)cc4)c3Cl)c2n1
• InChI: InChI=1S/C32H29Cl2N5O4/c1-20-17-35-25-5-3-6-27(32(25)37-20)43-19-23-24(33)13-14-26(31(23)34)38(2)30(42)18-36-28(40)15-10-21-8-11-22(12-9-21)39-16-4-7-29(39)41/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3,(H,36,40)
• InChIKey: ZPHVGSMDDQJJLW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.52
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 54559155) is N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)C=Cc4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.

What is the InChIKey of N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

The InChIKey is ZPHVGSMDDQJJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2N5O4/c1-20-17-35-25-5-3-6-27(32(25)37-20)43-19-23-24(33)13-14-26(31(23)34)38(2)30(42)18-36-28(40)15-10-21-8-11-22(12-9-21)39-16-4-7-29(39)41/h3,5-6,8-15,17H,4,7,16,18-19H2,1-2H3,(H,36,40).

What are the key properties of N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?

N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 618.52 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2,4-dichloro-N-methyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 54559155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).