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

C41H34Cl2N6O4 — CID 11262728

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
SMILESCc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIInChI=1S/C41H34Cl2N6O4/c1-27-22-37(52-25-31-6-3-4-19-45-31)32-7-5-8-36(41(32)48-27)53-26-33-34(42)14-15-35(40(33)43)49(2)39(51)24-47-38(50)16-11-29-10-13-30(46-23-29)12-9-28-17-20-44-21-18-28/h3-23H,24-26H2,1-2H3,(H,47,50)/b12-9+,16-11+
InChIKeyRUKKAZMVBFPUDU-WBJPGKSWSA-N
MW745.67 g/mol
LogP8.16
Rot. Bonds13

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-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-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide (PubChem CID 11262728) has the molecular formula C41H34Cl2N6O4 and a molecular weight of 745.67 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-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-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
PubChem CID11262728
Molecular FormulaC41H34Cl2N6O4
Molecular Weight745.67 g/mol
Exact Mass744.20
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
SMILESCc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(/C=C/c5ccncc5)nc4)c3Cl)c2n1
InChIInChI=1S/C41H34Cl2N6O4/c1-27-22-37(52-25-31-6-3-4-19-45-31)32-7-5-8-36(41(32)48-27)53-26-33-34(42)14-15-35(40(33)43)49(2)39(51)24-47-38(50)16-11-29-10-13-30(46-23-29)12-9-28-17-20-44-21-18-28/h3-23H,24-26H2,1-2H3,(H,47,50)/b12-9+,16-11+
InChIKeyRUKKAZMVBFPUDU-WBJPGKSWSA-N
XLogP8.16
TPSA119.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.67
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

CID 5311108
CID 5311108
CID 5311114
CID 5311114
CID 10348414
CID 10348414
CID 10371910
CID 10371910
CID 10531497
CID 10531497
CID 11411675
CID 11411675
CID 11445540
CID 11445540
CID 11491055
CID 11491055
CID 18321887
CID 18321887
CID 22112909
CID 22112909
CID 22113047
CID 22113047
CID 22113212
CID 22113212

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-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-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide (CID 11262728) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-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-methyl-4-(pyridin-2-ylmethoxy)quinolin-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-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide is Cc1cc(OCc2ccccn2)c2cccc(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-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide?
The InChIKey is RUKKAZMVBFPUDU-WBJPGKSWSA-N. The full InChI is InChI=1S/C41H34Cl2N6O4/c1-27-22-37(52-25-31-6-3-4-19-45-31)32-7-5-8-36(41(32)48-27)53-26-33-34(42)14-15-35(40(33)43)49(2)39(51)24-47-38(50)16-11-29-10-13-30(46-23-29)12-9-28-17-20-44-21-18-28/h3-23H,24-26H2,1-2H3,(H,47,50)/b12-9+,16-11+.
What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-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-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 745.67 g/mol, XLogP of 8.16, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 11262728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).