[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate

C30H26Cl2N3O5+ — CID 140788338

IUPAC[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNc3cc(O)cc(C#N)c3)cc2)cc1OC
InChIInChI=1S/C30H25Cl2N3O5/c1-38-27-8-7-21(11-29(27)39-2)28(13-24-25(31)16-34-17-26(24)32)40-30(37)20-5-3-18(4-6-20)15-35-22-9-19(14-33)10-23(36)12-22/h3-12,16-17,28,35-36H,13,15H2,1-2H3/p+1/t28-/m0/s1
InChIKeyQRWUASNKDVXUFI-NDEPHWFRSA-O
MW579.46 g/mol
LogP6.15
Rot. Bonds10

About [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate (PubChem CID 140788338) has the molecular formula C30H26Cl2N3O5+ and a molecular weight of 579.46 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate
PubChem CID140788338
Molecular FormulaC30H26Cl2N3O5+
Molecular Weight579.46 g/mol
Exact Mass578.12
IUPAC Name[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate
SMILESCOc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNc3cc(O)cc(C#N)c3)cc2)cc1OC
InChIInChI=1S/C30H25Cl2N3O5/c1-38-27-8-7-21(11-29(27)39-2)28(13-24-25(31)16-34-17-26(24)32)40-30(37)20-5-3-18(4-6-20)15-35-22-9-19(14-33)10-23(36)12-22/h3-12,16-17,28,35-36H,13,15H2,1-2H3/p+1/t28-/m0/s1
InChIKeyQRWUASNKDVXUFI-NDEPHWFRSA-O
XLogP6.15
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.46
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate hydroxide
CID 162327854
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(2-chloro-5-hydroxyanilino)methyl]benzoate hydroxide
CID 161408682
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[3-(difluoromethyl)anilino]methyl]benzoate
CID 90193501
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-hydroxy-2-methylanilino)methyl]benzoate
CID 90193502
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-(3-formylphenyl)benzoate hydroxide
CID 162336462
[1-(3-cyclopentyloxy-4-methoxyphenyl)-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-formylbenzoate
CID 140642777
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-[(pyridin-3-ylamino)methyl]benzoate
CID 140642750
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(1R)-5-azatricyclo[3.2.1.02,7]octan-1-yl]oxycarbonyl]-3-cyano-5-hydroxyanilino]methyl]benzoate
CID 144971192
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[4-[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethoxy]carbonylphenyl]methylamino]-2,3,6,7-tetrahydroindene-1-carboxylate hydroxide
CID 161018109
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 2-(4-formylphenyl)acetate hydroxide
CID 157469619
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] cyclobutanecarboxylate hydroxide
CID 159252663
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-methylanilino]methyl]benzoate
CID 140642810

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate?
The IUPAC name of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate (CID 140788338) is [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate.
What is the SMILES notation for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate?
The canonical SMILES for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate is COc1ccc([C@H](Cc2c(Cl)c[nH+]cc2Cl)OC(=O)c2ccc(CNc3cc(O)cc(C#N)c3)cc2)cc1OC.
What is the InChIKey of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate?
The InChIKey is QRWUASNKDVXUFI-NDEPHWFRSA-O. The full InChI is InChI=1S/C30H25Cl2N3O5/c1-38-27-8-7-21(11-29(27)39-2)28(13-24-25(31)16-34-17-26(24)32)40-30(37)20-5-3-18(4-6-20)15-35-22-9-19(14-33)10-23(36)12-22/h3-12,16-17,28,35-36H,13,15H2,1-2H3/p+1/t28-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate?
[(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate has a molecular weight of 579.46 g/mol, XLogP of 6.15, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloropyridin-1-ium-4-yl)-1-(3,4-dimethoxyphenyl)ethyl] 4-[(3-cyano-5-hydroxyanilino)methyl]benzoate is sourced from PubChem (CID 140788338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).