methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate

C28H24ClN5O4 — CID 168987384

IUPACmethyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2-c2ccc3c(NCc4ccc(OC)cc4OC)cnnc3c2)cn1
InChIInChI=1S/C28H24ClN5O4/c1-36-20-7-4-18(27(12-20)37-2)13-30-24-14-32-33-23-10-17(5-8-21(23)24)22-11-19(29)6-9-26(22)34-15-25(31-16-34)28(35)38-3/h4-12,14-16H,13H2,1-3H3,(H,30,33)
InChIKeyFBUZRGQEIXPVDC-UHFFFAOYSA-N
MW529.98 g/mol
LogP5.55
Rot. Bonds8

About methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate

methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate (PubChem CID 168987384) has the molecular formula C28H24ClN5O4 and a molecular weight of 529.98 g/mol. Its IUPAC name is methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate
PubChem CID168987384
Molecular FormulaC28H24ClN5O4
Molecular Weight529.98 g/mol
Exact Mass529.15
IUPAC Namemethyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cn(-c2ccc(Cl)cc2-c2ccc3c(NCc4ccc(OC)cc4OC)cnnc3c2)cn1
InChIInChI=1S/C28H24ClN5O4/c1-36-20-7-4-18(27(12-20)37-2)13-30-24-14-32-33-23-10-17(5-8-21(23)24)22-11-19(29)6-9-26(22)34-15-25(31-16-34)28(35)38-3/h4-12,14-16H,13H2,1-3H3,(H,30,33)
InChIKeyFBUZRGQEIXPVDC-UHFFFAOYSA-N
XLogP5.55
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.98
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate with MolForge

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Related Compounds

5-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenoxy]piperidin-2-one
CID 162682292
7-[5-chloro-4-methoxy-2-[1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]imidazol-4-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 170145412
7-[5-chloro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
CID 168987029
2-[2-[2-[2-[2-[2-[2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 172732756
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
1-(2,4-dimethoxyphenyl)imidazole-4-carboxylic acid
CID 82480116
6-[5-chloro-2-(trifluoromethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]-4-methylphthalazin-1-amine
CID 162682385
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 104853998
5-[(2,4-dimethoxyphenyl)methylamino]-4-methoxycarbonylpyridine-3-carboxylic acid
CID 175285325
4-[(2,4-dimethoxyphenyl)methylamino]-1-ethylpyrazole-3-carboxylic acid
CID 19624826
N-(2-chloro-5-methoxyphenyl)sulfonyl-1-(2,4-dichlorophenyl)imidazole-4-carboxamide
CID 139453200

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate?
The IUPAC name of methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate (CID 168987384) is methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate is COC(=O)c1cn(-c2ccc(Cl)cc2-c2ccc3c(NCc4ccc(OC)cc4OC)cnnc3c2)cn1.
What is the InChIKey of methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate?
The InChIKey is FBUZRGQEIXPVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O4/c1-36-20-7-4-18(27(12-20)37-2)13-30-24-14-32-33-23-10-17(5-8-21(23)24)22-11-19(29)6-9-26(22)34-15-25(31-16-34)28(35)38-3/h4-12,14-16H,13H2,1-3H3,(H,30,33).
What are the key properties of methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate?
methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate has a molecular weight of 529.98 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-chloro-2-[4-[(2,4-dimethoxyphenyl)methylamino]cinnolin-7-yl]phenyl]imidazole-4-carboxylate is sourced from PubChem (CID 168987384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).