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-methylbenzamide

C37H33Cl2N5O5 — CID 5311114

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-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1
InChIInChI=1S/C37H33Cl2N5O5/c1-23-19-32(48-21-26-7-4-5-18-41-26)27-8-6-9-31(36(27)43-23)49-22-28-29(38)15-16-30(35(28)39)44(3)34(46)20-42-33(45)17-12-24-10-13-25(14-11-24)37(47)40-2/h4-19H,20-22H2,1-3H3,(H,40,47)(H,42,45)/b17-12+
InChIKeyYFMDLMSUZMRKKH-SFQUDFHCSA-N
MW698.61 g/mol
LogP6.56
Rot. Bonds12

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-methylbenzamide

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-methylbenzamide (PubChem CID 5311114) has the molecular formula C37H33Cl2N5O5 and a molecular weight of 698.61 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-methylbenzamide.

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-methylbenzamide
PubChem CID5311114
Molecular FormulaC37H33Cl2N5O5
Molecular Weight698.61 g/mol
Exact Mass697.19
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-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1
InChIInChI=1S/C37H33Cl2N5O5/c1-23-19-32(48-21-26-7-4-5-18-41-26)27-8-6-9-31(36(27)43-23)49-22-28-29(38)15-16-30(35(28)39)44(3)34(46)20-42-33(45)17-12-24-10-13-25(14-11-24)37(47)40-2/h4-19H,20-22H2,1-3H3,(H,40,47)(H,42,45)/b17-12+
InChIKeyYFMDLMSUZMRKKH-SFQUDFHCSA-N
XLogP6.56
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.61
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide?
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-methylbenzamide (CID 5311114) 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-methylbenzamide.
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-methylbenzamide?
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-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1.
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-methylbenzamide?
The InChIKey is YFMDLMSUZMRKKH-SFQUDFHCSA-N. The full InChI is InChI=1S/C37H33Cl2N5O5/c1-23-19-32(48-21-26-7-4-5-18-41-26)27-8-6-9-31(36(27)43-23)49-22-28-29(38)15-16-30(35(28)39)44(3)34(46)20-42-33(45)17-12-24-10-13-25(14-11-24)37(47)40-2/h4-19H,20-22H2,1-3H3,(H,40,47)(H,42,45)/b17-12+.
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-methylbenzamide?
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-methylbenzamide has a molecular weight of 698.61 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 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-methylbenzamide is sourced from PubChem (CID 5311114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).