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

C39H37Cl3N6O5 — CID 45261047

IUPAC4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C39H36Cl2N6O5.ClH/c1-25-22-33(47-18-20-51-21-19-47)29-4-3-5-34(38(29)44-25)52-24-30-31(40)11-12-32(37(30)41)46(2)36(49)23-43-35(48)13-8-26-6-9-27(10-7-26)39(50)45-28-14-16-42-17-15-28;/h3-17,22H,18-21,23-24H2,1-2H3,(H,43,48)(H,42,45,50);1H/b13-8+;
InChIKeyILGKPRKSAFAPSH-FNXZNAJJSA-N
MW776.12 g/mol
LogP7.13
Rot. Bonds11

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

4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride (PubChem CID 45261047) has the molecular formula C39H37Cl3N6O5 and a molecular weight of 776.12 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
PubChem CID45261047
Molecular FormulaC39H37Cl3N6O5
Molecular Weight776.12 g/mol
Exact Mass774.19
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride
SMILESCc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIInChI=1S/C39H36Cl2N6O5.ClH/c1-25-22-33(47-18-20-51-21-19-47)29-4-3-5-34(38(29)44-25)52-24-30-31(40)11-12-32(37(30)41)46(2)36(49)23-43-35(48)13-8-26-6-9-27(10-7-26)39(50)45-28-14-16-42-17-15-28;/h3-17,22H,18-21,23-24H2,1-2H3,(H,43,48)(H,42,45,50);1H/b13-8+;
InChIKeyILGKPRKSAFAPSH-FNXZNAJJSA-N
XLogP7.13
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.12
LogP ≤ 57.13
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-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
The IUPAC name of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride (CID 45261047) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride.
What is the SMILES notation for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
The canonical SMILES for 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride is Cc1cc(N2CCOCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
The InChIKey is ILGKPRKSAFAPSH-FNXZNAJJSA-N. The full InChI is InChI=1S/C39H36Cl2N6O5.ClH/c1-25-22-33(47-18-20-51-21-19-47)29-4-3-5-34(38(29)44-25)52-24-30-31(40)11-12-32(37(30)41)46(2)36(49)23-43-35(48)13-8-26-6-9-27(10-7-26)39(50)45-28-14-16-42-17-15-28;/h3-17,22H,18-21,23-24H2,1-2H3,(H,43,48)(H,42,45,50);1H/b13-8+;.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride?
4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride has a molecular weight of 776.12 g/mol, XLogP of 7.13, 11 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-morpholin-4-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-pyridin-4-ylbenzamide;hydrochloride is sourced from PubChem (CID 45261047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).