4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide

C36H37Cl2N5O6 — CID 67696801

IUPAC4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-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(COc3c(C)nc4ccccc4c3N3CCOCC3)c2Cl)cc1OC
InChIInChI=1S/C36H37Cl2N5O6/c1-22-35(34(43-15-17-48-18-16-43)24-7-5-6-8-28(24)41-22)49-21-26-27(37)12-13-29(33(26)38)42(3)32(45)20-40-31(44)14-10-23-9-11-25(36(46)39-2)30(19-23)47-4/h5-14,19H,15-18,20-21H2,1-4H3,(H,39,46)(H,40,44)/b14-10+
InChIKeyJAXJVILEDYKIFY-GXDHUFHOSA-N
MW706.63 g/mol
LogP5.43
Rot. Bonds11

About 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-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-morpholin-4-ylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide (PubChem CID 67696801) has the molecular formula C36H37Cl2N5O6 and a molecular weight of 706.63 g/mol. Its IUPAC name is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-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-morpholin-4-ylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide
PubChem CID67696801
Molecular FormulaC36H37Cl2N5O6
Molecular Weight706.63 g/mol
Exact Mass705.21
IUPAC Name4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-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(COc3c(C)nc4ccccc4c3N3CCOCC3)c2Cl)cc1OC
InChIInChI=1S/C36H37Cl2N5O6/c1-22-35(34(43-15-17-48-18-16-43)24-7-5-6-8-28(24)41-22)49-21-26-27(37)12-13-29(33(26)38)42(3)32(45)20-40-31(44)14-10-23-9-11-25(36(46)39-2)30(19-23)47-4/h5-14,19H,15-18,20-21H2,1-4H3,(H,39,46)(H,40,44)/b14-10+
InChIKeyJAXJVILEDYKIFY-GXDHUFHOSA-N
XLogP5.43
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.63
LogP ≤ 55.43
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-3-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-morpholin-4-ylquinolin-3-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-morpholin-4-ylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide (CID 67696801) is 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-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-morpholin-4-ylquinolin-3-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-morpholin-4-ylquinolin-3-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(COc3c(C)nc4ccccc4c3N3CCOCC3)c2Cl)cc1OC.
What is the InChIKey of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide?
The InChIKey is JAXJVILEDYKIFY-GXDHUFHOSA-N. The full InChI is InChI=1S/C36H37Cl2N5O6/c1-22-35(34(43-15-17-48-18-16-43)24-7-5-6-8-28(24)41-22)49-21-26-27(37)12-13-29(33(26)38)42(3)32(45)20-40-31(44)14-10-23-9-11-25(36(46)39-2)30(19-23)47-4/h5-14,19H,15-18,20-21H2,1-4H3,(H,39,46)(H,40,44)/b14-10+.
What are the key properties of 4-[(E)-3-[[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-morpholin-4-ylquinolin-3-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-morpholin-4-ylquinolin-3-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide has a molecular weight of 706.63 g/mol, XLogP of 5.43, 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-3-yl)oxymethyl]anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 67696801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).