(E)-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;hydrochloride

C32H30Cl3N5O4 — CID 22113240

About (E)-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;hydrochloride

(E)-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;hydrochloride (PubChem CID 22113240) has the molecular formula C32H30Cl3N5O4 and a molecular weight of 654.98 g/mol. Its IUPAC name is (E)-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;hydrochloride.

Molecular Properties

• Compound Name: (E)-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;hydrochloride
• PubChem CID: 22113240
• Molecular Formula: C32H30Cl3N5O4
• Molecular Weight: 654.98 g/mol
• Exact Mass: 653.14
• IUPAC Name: (E)-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;hydrochloride
• SMILES: Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl
• InChI: InChI=1S/C32H29Cl2N5O4.ClH/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);1H/b15-10+
• InChIKey: ZABMXEGLTFRLFT-GYVLLFFHSA-N
• XLogP: 6.17
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.98
LogP ≤ 5	6.17
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 (E)-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;hydrochloride?

The IUPAC name of (E)-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;hydrochloride (CID 22113240) is (E)-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;hydrochloride.

What is the SMILES notation for (E)-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;hydrochloride?

The canonical SMILES for (E)-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;hydrochloride is Cc1cnc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.Cl.

What is the InChIKey of (E)-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;hydrochloride?

The InChIKey is ZABMXEGLTFRLFT-GYVLLFFHSA-N. The full InChI is InChI=1S/C32H29Cl2N5O4.ClH/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);1H/b15-10+;.

What are the key properties of (E)-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;hydrochloride?

(E)-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;hydrochloride has a molecular weight of 654.98 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-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;hydrochloride is sourced from PubChem (CID 22113240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).