(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide

C31H32N6O4 — CID 10530740

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1
InChIInChI=1S/C31H32N6O4/c1-19-9-12-26(21(3)24(19)18-41-27-8-6-7-25-31(27)35-20(2)15-32-25)37(5)30(40)17-34-29(39)14-11-23-10-13-28(33-16-23)36-22(4)38/h6-16H,17-18H2,1-5H3,(H,34,39)(H,33,36,38)/b14-11+
InChIKeyFSZTYVUALDTBLQ-SDNWHVSQSA-N
MW552.64 g/mol
LogP4.28
Rot. Bonds9

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide (PubChem CID 10530740) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide
PubChem CID10530740
Molecular FormulaC31H32N6O4
Molecular Weight552.64 g/mol
Exact Mass552.25
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1
InChIInChI=1S/C31H32N6O4/c1-19-9-12-26(21(3)24(19)18-41-27-8-6-7-25-31(27)35-20(2)15-32-25)37(5)30(40)17-34-29(39)14-11-23-10-13-28(33-16-23)36-22(4)38/h6-16H,17-18H2,1-5H3,(H,34,39)(H,33,36,38)/b14-11+
InChIKeyFSZTYVUALDTBLQ-SDNWHVSQSA-N
XLogP4.28
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide (CID 10530740) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ncc(C)nc34)c2C)cn1.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
The InChIKey is FSZTYVUALDTBLQ-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-19-9-12-26(21(3)24(19)18-41-27-8-6-7-25-31(27)35-20(2)15-32-25)37(5)30(40)17-34-29(39)14-11-23-10-13-28(33-16-23)36-22(4)38/h6-16H,17-18H2,1-5H3,(H,34,39)(H,33,36,38)/b14-11+.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide?
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide has a molecular weight of 552.64 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-oxo-2-[N,2,4-trimethyl-3-[(3-methylquinoxalin-5-yl)oxymethyl]anilino]ethyl]prop-2-enamide is sourced from PubChem (CID 10530740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).