methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate

C31H25Cl2N3O2 — CID 121471631

IUPACmethyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C31H25Cl2N3O2/c1-38-31(37)24-4-2-3-20(17-24)15-16-34-29-19-35-36-28-14-9-23(18-27(28)29)30(21-5-10-25(32)11-6-21)22-7-12-26(33)13-8-22/h2-14,17-19,30H,15-16H2,1H3,(H,34,36)
InChIKeyIYWUPZXBDQHLEU-UHFFFAOYSA-N
MW542.47 g/mol
LogP7.56
Rot. Bonds8

About methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate

methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate (PubChem CID 121471631) has the molecular formula C31H25Cl2N3O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate
PubChem CID121471631
Molecular FormulaC31H25Cl2N3O2
Molecular Weight542.47 g/mol
Exact Mass541.13
IUPAC Namemethyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1
InChIInChI=1S/C31H25Cl2N3O2/c1-38-31(37)24-4-2-3-20(17-24)15-16-34-29-19-35-36-28-14-9-23(18-27(28)29)30(21-5-10-25(32)11-6-21)22-7-12-26(33)13-8-22/h2-14,17-19,30H,15-16H2,1H3,(H,34,36)
InChIKeyIYWUPZXBDQHLEU-UHFFFAOYSA-N
XLogP7.56
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]methyl]benzoate
CID 118916124
methyl 3-[[5-[2-(3-chlorophenyl)ethylamino]-1,2,4-triazin-3-yl]amino]benzoate
CID 112961089
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935
6-[bis(4-chlorophenyl)methyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 118916056
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-propylbenzoate
CID 12861009
8-chloro-N-[2-(4-chlorophenyl)ethyl]cinnolin-4-amine
CID 20922981
methyl 3-[2-[(1-methyl-4,5-dihydroimidazol-2-yl)amino]ethyl]benzoate
CID 120971927
methyl 3-[[3-[2-(3-methoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]amino]benzoate
CID 112954306
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
methyl 4-bromocinnoline-6-carboxylate
CID 122457701
methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
CID 120873897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate (CID 121471631) is methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate is COC(=O)c1cccc(CCNc2cnnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)c1.
What is the InChIKey of methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate?
The InChIKey is IYWUPZXBDQHLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N3O2/c1-38-31(37)24-4-2-3-20(17-24)15-16-34-29-19-35-36-28-14-9-23(18-27(28)29)30(21-5-10-25(32)11-6-21)22-7-12-26(33)13-8-22/h2-14,17-19,30H,15-16H2,1H3,(H,34,36).
What are the key properties of methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate?
methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate has a molecular weight of 542.47 g/mol, XLogP of 7.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[6-[bis(4-chlorophenyl)methyl]cinnolin-4-yl]amino]ethyl]benzoate is sourced from PubChem (CID 121471631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).