ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate

C35H36Cl2N6O6 — CID 22112914

IUPACethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)CC1
InChIInChI=1S/C35H36Cl2N6O6/c1-4-48-35(47)43-17-15-42(16-18-43)33(45)24-8-5-9-25(19-24)40-34(46)38-20-30(44)41(3)28-14-13-27(36)26(31(28)37)21-49-29-10-6-7-23-12-11-22(2)39-32(23)29/h5-14,19H,4,15-18,20-21H2,1-3H3,(H2,38,40,46)
InChIKeyFQZIEOJAAWDOBE-UHFFFAOYSA-N
MW707.62 g/mol
LogP6.13
Rot. Bonds9

About ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate

ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate (PubChem CID 22112914) has the molecular formula C35H36Cl2N6O6 and a molecular weight of 707.62 g/mol. Its IUPAC name is ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate
PubChem CID22112914
Molecular FormulaC35H36Cl2N6O6
Molecular Weight707.62 g/mol
Exact Mass706.21
IUPAC Nameethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)CC1
InChIInChI=1S/C35H36Cl2N6O6/c1-4-48-35(47)43-17-15-42(16-18-43)33(45)24-8-5-9-25(19-24)40-34(46)38-20-30(44)41(3)28-14-13-27(36)26(31(28)37)21-49-29-10-6-7-23-12-11-22(2)39-32(23)29/h5-14,19H,4,15-18,20-21H2,1-3H3,(H2,38,40,46)
InChIKeyFQZIEOJAAWDOBE-UHFFFAOYSA-N
XLogP6.13
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.62
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate (CID 22112914) is ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cccc(NC(=O)NCC(=O)N(C)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)c2)CC1.
What is the InChIKey of ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate?
The InChIKey is FQZIEOJAAWDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36Cl2N6O6/c1-4-48-35(47)43-17-15-42(16-18-43)33(45)24-8-5-9-25(19-24)40-34(46)38-20-30(44)41(3)28-14-13-27(36)26(31(28)37)21-49-29-10-6-7-23-12-11-22(2)39-32(23)29/h5-14,19H,4,15-18,20-21H2,1-3H3,(H2,38,40,46).
What are the key properties of ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate has a molecular weight of 707.62 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]carbamoylamino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22112914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).