3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

C32H30Cl2N4O5 — CID 173273335

IUPAC3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
SMILESCON(C(C)=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIInChI=1S/C32H30Cl2N4O5/c1-20-8-12-23-6-5-7-28(32(23)36-20)43-19-25-26(33)15-16-27(31(25)34)37(3)30(41)18-35-29(40)17-11-22-9-13-24(14-10-22)38(42-4)21(2)39/h5-17H,18-19H2,1-4H3,(H,35,40)
InChIKeyRQJUYOXYCPQMEV-UHFFFAOYSA-N
MW621.52 g/mol
LogP6.14
Rot. Bonds10

About 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide

3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (PubChem CID 173273335) has the molecular formula C32H30Cl2N4O5 and a molecular weight of 621.52 g/mol. Its IUPAC name is 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
PubChem CID173273335
Molecular FormulaC32H30Cl2N4O5
Molecular Weight621.52 g/mol
Exact Mass620.16
IUPAC Name3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
SMILESCON(C(C)=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1
InChIInChI=1S/C32H30Cl2N4O5/c1-20-8-12-23-6-5-7-28(32(23)36-20)43-19-25-26(33)15-16-27(31(25)34)37(3)30(41)18-35-29(40)17-11-22-9-13-24(14-10-22)38(42-4)21(2)39/h5-17H,18-19H2,1-4H3,(H,35,40)
InChIKeyRQJUYOXYCPQMEV-UHFFFAOYSA-N
XLogP6.14
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
The IUPAC name of 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide (CID 173273335) is 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is CON(C(C)=O)c1ccc(C=CC(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.
What is the InChIKey of 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
The InChIKey is RQJUYOXYCPQMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N4O5/c1-20-8-12-23-6-5-7-28(32(23)36-20)43-19-25-26(33)15-16-27(31(25)34)37(3)30(41)18-35-29(40)17-11-22-9-13-24(14-10-22)38(42-4)21(2)39/h5-17H,18-19H2,1-4H3,(H,35,40).
What are the key properties of 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide?
3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide has a molecular weight of 621.52 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[acetyl(methoxy)amino]phenyl]-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 173273335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).