(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

C34H34Cl2N6O5 — CID 11204664

IUPAC(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1
InChIInChI=1S/C34H34Cl2N6O5/c1-21-17-28(42-13-15-46-16-14-42)24-5-4-6-29(34(24)39-21)47-20-25-26(35)9-10-27(33(25)36)41(3)32(45)19-38-31(44)12-8-23-7-11-30(37-18-23)40-22(2)43/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,38,44)(H,37,40,43)/b12-8+
InChIKeyHRGOUVFDVLOJOI-XYOKQWHBSA-N
MW677.59 g/mol
LogP5.41
Rot. Bonds10

About (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (PubChem CID 11204664) has the molecular formula C34H34Cl2N6O5 and a molecular weight of 677.59 g/mol. Its IUPAC name is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
PubChem CID11204664
Molecular FormulaC34H34Cl2N6O5
Molecular Weight677.59 g/mol
Exact Mass676.20
IUPAC Name(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1
InChIInChI=1S/C34H34Cl2N6O5/c1-21-17-28(42-13-15-46-16-14-42)24-5-4-6-29(34(24)39-21)47-20-25-26(35)9-10-27(33(25)36)41(3)32(45)19-38-31(44)12-8-23-7-11-30(37-18-23)40-22(2)43/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,38,44)(H,37,40,43)/b12-8+
InChIKeyHRGOUVFDVLOJOI-XYOKQWHBSA-N
XLogP5.41
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (CID 11204664) is (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is CC(=O)Nc1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(N5CCOCC5)cc(C)nc34)c2Cl)cn1.
What is the InChIKey of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
The InChIKey is HRGOUVFDVLOJOI-XYOKQWHBSA-N. The full InChI is InChI=1S/C34H34Cl2N6O5/c1-21-17-28(42-13-15-46-16-14-42)24-5-4-6-29(34(24)39-21)47-20-25-26(35)9-10-27(33(25)36)41(3)32(45)19-38-31(44)12-8-23-7-11-30(37-18-23)40-22(2)43/h4-12,17-18H,13-16,19-20H2,1-3H3,(H,38,44)(H,37,40,43)/b12-8+.
What are the key properties of (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
(E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 677.59 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-acetamido-3-pyridinyl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 11204664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).