(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide

C35H29Cl2N5O3 — CID 10371910

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIInChI=1S/C35H29Cl2N5O3/c1-23-6-10-26-4-3-5-31(35(26)41-23)45-22-28-29(36)13-14-30(34(28)37)42(2)33(44)21-40-32(43)15-9-25-8-12-27(39-20-25)11-7-24-16-18-38-19-17-24/h3-20H,21-22H2,1-2H3,(H,40,43)/b11-7+,15-9+
InChIKeyOAAFTZUDQXISKK-BIUQSXLLSA-N
MW638.56 g/mol
LogP7.18
Rot. Bonds10

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide (PubChem CID 10371910) has the molecular formula C35H29Cl2N5O3 and a molecular weight of 638.56 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
PubChem CID10371910
Molecular FormulaC35H29Cl2N5O3
Molecular Weight638.56 g/mol
Exact Mass637.16
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
SMILESCc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIInChI=1S/C35H29Cl2N5O3/c1-23-6-10-26-4-3-5-31(35(26)41-23)45-22-28-29(36)13-14-30(34(28)37)42(2)33(44)21-40-32(43)15-9-25-8-12-27(39-20-25)11-7-24-16-18-38-19-17-24/h3-20H,21-22H2,1-2H3,(H,40,43)/b11-7+,15-9+
InChIKeyOAAFTZUDQXISKK-BIUQSXLLSA-N
XLogP7.18
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.56
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide (CID 10371910) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide is Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1.
What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is OAAFTZUDQXISKK-BIUQSXLLSA-N. The full InChI is InChI=1S/C35H29Cl2N5O3/c1-23-6-10-26-4-3-5-31(35(26)41-23)45-22-28-29(36)13-14-30(34(28)37)42(2)33(44)21-40-32(43)15-9-25-8-12-27(39-20-25)11-7-24-16-18-38-19-17-24/h3-20H,21-22H2,1-2H3,(H,40,43)/b11-7+,15-9+.
What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 638.56 g/mol, XLogP of 7.18, 10 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-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 10371910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).