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]-2-methoxy-N-methylbenzamide

C38H35Cl2N5O6 — CID 11445540

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]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1OC
InChIInChI=1S/C38H35Cl2N5O6/c1-23-18-33(50-21-25-8-5-6-17-42-25)26-9-7-10-31(37(26)44-23)51-22-28-29(39)14-15-30(36(28)40)45(3)35(47)20-43-34(46)16-12-24-11-13-27(38(48)41-2)32(19-24)49-4/h5-19H,20-22H2,1-4H3,(H,41,48)(H,43,46)/b16-12+
InChIKeyAXGOVEYCGLKHAC-FOWTUZBSSA-N
MW728.63 g/mol
LogP6.56
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]-2-methoxy-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]-2-methoxy-N-methylbenzamide (PubChem CID 11445540) has the molecular formula C38H35Cl2N5O6 and a molecular weight of 728.63 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]-2-methoxy-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]-2-methoxy-N-methylbenzamide
PubChem CID11445540
Molecular FormulaC38H35Cl2N5O6
Molecular Weight728.63 g/mol
Exact Mass727.20
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]-2-methoxy-N-methylbenzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1OC
InChIInChI=1S/C38H35Cl2N5O6/c1-23-18-33(50-21-25-8-5-6-17-42-25)26-9-7-10-31(37(26)44-23)51-22-28-29(39)14-15-30(36(28)40)45(3)35(47)20-43-34(46)16-12-24-11-13-27(38(48)41-2)32(19-24)49-4/h5-19H,20-22H2,1-4H3,(H,41,48)(H,43,46)/b16-12+
InChIKeyAXGOVEYCGLKHAC-FOWTUZBSSA-N
XLogP6.56
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.63
LogP ≤ 56.56
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]-2-methoxy-N-methylbenzamide 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-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-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]-2-methoxy-N-methylbenzamide (CID 11445540) 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]-2-methoxy-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]-2-methoxy-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]-2-methoxy-N-methylbenzamide is CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4c(OCc5ccccn5)cc(C)nc34)c2Cl)cc1OC.
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]-2-methoxy-N-methylbenzamide?
The InChIKey is AXGOVEYCGLKHAC-FOWTUZBSSA-N. The full InChI is InChI=1S/C38H35Cl2N5O6/c1-23-18-33(50-21-25-8-5-6-17-42-25)26-9-7-10-31(37(26)44-23)51-22-28-29(39)14-15-30(36(28)40)45(3)35(47)20-43-34(46)16-12-24-11-13-27(38(48)41-2)32(19-24)49-4/h5-19H,20-22H2,1-4H3,(H,41,48)(H,43,46)/b16-12+.
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]-2-methoxy-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]-2-methoxy-N-methylbenzamide has a molecular weight of 728.63 g/mol, XLogP of 6.56, 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]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 11445540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).