N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide

C35H34ClN3O9 — CID 162880856

IUPACN-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCn2cnc3ccccc32)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
InChIInChI=1S/C35H34ClN3O9/c1-18-13-24(41)29(33(43)35(18)34(44)30-26(46-3)16-27(47-4)31(36)32(30)48-35)20(19-9-10-23(40)25(14-19)45-2)15-28(42)37-11-12-39-17-38-21-7-5-6-8-22(21)39/h5-10,14,16-18,20,40,43H,11-13,15H2,1-4H3,(H,37,42)
InChIKeyQIPMLEZVEBVWIM-UHFFFAOYSA-N
MW676.12 g/mol
LogP5.15
Rot. Bonds10

About N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide

N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide (PubChem CID 162880856) has the molecular formula C35H34ClN3O9 and a molecular weight of 676.12 g/mol. Its IUPAC name is N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide
PubChem CID162880856
Molecular FormulaC35H34ClN3O9
Molecular Weight676.12 g/mol
Exact Mass675.20
IUPAC NameN-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide
SMILESCOc1cc(C(CC(=O)NCCn2cnc3ccccc32)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O
InChIInChI=1S/C35H34ClN3O9/c1-18-13-24(41)29(33(43)35(18)34(44)30-26(46-3)16-27(47-4)31(36)32(30)48-35)20(19-9-10-23(40)25(14-19)45-2)15-28(42)37-11-12-39-17-38-21-7-5-6-8-22(21)39/h5-10,14,16-18,20,40,43H,11-13,15H2,1-4H3,(H,37,42)
InChIKeyQIPMLEZVEBVWIM-UHFFFAOYSA-N
XLogP5.15
TPSA158.44 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.12
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide with MolForge

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Related Compounds

3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 162902229
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide
CID 162927247
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[3-(dimethylamino)propyl]-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 162884707
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 125428754
N-[2-[[5-bromo-2-(methoxymethyl)-1,2,4-triazol-3-yl]amino]ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 163029944
(2S,5'R)-7-chloro-3'-hydroxy-2'-[1-(4-hydroxy-3-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640310
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
CID 162899070
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
CID 163094169
3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide
CID 171157924
3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide
CID 135640573
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-[6-oxo-6-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]hexyl]propanamide
CID 135640552

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide?
The IUPAC name of N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide (CID 162880856) is N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide.
What is the SMILES notation for N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide?
The canonical SMILES for N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCn2cnc3ccccc32)C2=C(O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=O)ccc1O.
What is the InChIKey of N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide?
The InChIKey is QIPMLEZVEBVWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34ClN3O9/c1-18-13-24(41)29(33(43)35(18)34(44)30-26(46-3)16-27(47-4)31(36)32(30)48-35)20(19-9-10-23(40)25(14-19)45-2)15-28(42)37-11-12-39-17-38-21-7-5-6-8-22(21)39/h5-10,14,16-18,20,40,43H,11-13,15H2,1-4H3,(H,37,42).
What are the key properties of N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide?
N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide has a molecular weight of 676.12 g/mol, XLogP of 5.15, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzimidazol-1-yl)ethyl]-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)propanamide is sourced from PubChem (CID 162880856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).