4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide

C41H34Cl2N6O5 — CID 11411675

IUPAC4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide
SMILESCc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1
InChIInChI=1S/C41H34Cl2N6O5/c1-26-22-36(53-24-30-6-3-4-19-45-30)31-7-5-8-35(40(31)47-26)54-25-32-33(42)14-15-34(39(32)43)49(2)38(51)23-46-37(50)16-11-27-9-12-28(13-10-27)41(52)48-29-17-20-44-21-18-29/h3-22H,23-25H2,1-2H3,(H,46,50)(H,44,48,52)/b16-11+
InChIKeyMYKQSMRXNLBLHU-LFIBNONCSA-N
MW761.67 g/mol
LogP7.84
Rot. Bonds13

About 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide (PubChem CID 11411675) has the molecular formula C41H34Cl2N6O5 and a molecular weight of 761.67 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide
PubChem CID11411675
Molecular FormulaC41H34Cl2N6O5
Molecular Weight761.67 g/mol
Exact Mass760.20
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide
SMILESCc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1
InChIInChI=1S/C41H34Cl2N6O5/c1-26-22-36(53-24-30-6-3-4-19-45-30)31-7-5-8-35(40(31)47-26)54-25-32-33(42)14-15-34(39(32)43)49(2)38(51)23-46-37(50)16-11-27-9-12-28(13-10-27)41(52)48-29-17-20-44-21-18-29/h3-22H,23-25H2,1-2H3,(H,46,50)(H,44,48,52)/b16-11+
InChIKeyMYKQSMRXNLBLHU-LFIBNONCSA-N
XLogP7.84
TPSA135.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.67
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide (CID 11411675) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide is Cc1cc(OCc2ccccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide?
The InChIKey is MYKQSMRXNLBLHU-LFIBNONCSA-N. The full InChI is InChI=1S/C41H34Cl2N6O5/c1-26-22-36(53-24-30-6-3-4-19-45-30)31-7-5-8-35(40(31)47-26)54-25-32-33(42)14-15-34(39(32)43)49(2)38(51)23-46-37(50)16-11-27-9-12-28(13-10-27)41(52)48-29-17-20-44-21-18-29/h3-22H,23-25H2,1-2H3,(H,46,50)(H,44,48,52)/b16-11+.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide?
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide has a molecular weight of 761.67 g/mol, XLogP of 7.84, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 11411675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).