[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate

C34H40Cl2F2N3O6+ — CID 140642711

IUPAC[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate
SMILESCOc1ccc(CN(C)CCN2CCOCC2)cc1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C34H39Cl2F2N3O6/c1-40(9-10-41-11-13-44-14-12-41)20-23-5-7-29(43-2)26(15-23)33(42)46-31(17-25-27(35)18-39-19-28(25)36)24-6-8-30(47-34(37)38)32(16-24)45-21-22-3-4-22/h5-8,15-16,18-19,22,31,34H,3-4,9-14,17,20-21H2,1-2H3/p+1/t31-/m0/s1
InChIKeyOOPOJRBULZQLBW-HKBQPEDESA-O
MW695.61 g/mol
LogP6.11
Rot. Bonds16

About [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate (PubChem CID 140642711) has the molecular formula C34H40Cl2F2N3O6+ and a molecular weight of 695.61 g/mol. Its IUPAC name is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate.

Molecular Properties

Compound Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate
PubChem CID140642711
Molecular FormulaC34H40Cl2F2N3O6+
Molecular Weight695.61 g/mol
Exact Mass694.23
IUPAC Name[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate
SMILESCOc1ccc(CN(C)CCN2CCOCC2)cc1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1
InChIInChI=1S/C34H39Cl2F2N3O6/c1-40(9-10-41-11-13-44-14-12-41)20-23-5-7-29(43-2)26(15-23)33(42)46-31(17-25-27(35)18-39-19-28(25)36)24-6-8-30(47-34(37)38)32(16-24)45-21-22-3-4-22/h5-8,15-16,18-19,22,31,34H,3-4,9-14,17,20-21H2,1-2H3/p+1/t31-/m0/s1
InChIKeyOOPOJRBULZQLBW-HKBQPEDESA-O
XLogP6.11
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate with MolForge

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-hydroxy-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 144638790
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)methyl-methylamino]acetate hydroxide
CID 158416772
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-(cyclopropylmethoxy)-4-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoate
CID 140642665
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 144638718
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 5-[cyclopropylsulfonyl(2-morpholin-4-ylethyl)amino]-2-hydroxybenzoate
CID 140642643
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-amino-4-methoxybenzoate
CID 140642646
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 4-methoxy-3-[methylsulfonyl(3-piperidin-1-ylpropyl)amino]benzoate
CID 140642635
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[methyl(2-morpholin-4-ylethyl)sulfamoyl]thiophene-2-carboxylate
CID 72706697
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-[3-(2-morpholin-4-ylethyl)-2,4-dioxoquinazolin-1-yl]acetate
CID 140605747
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[5-[[methylsulfonyl(2-morpholin-4-ylethyl)amino]methyl]-1,3-dioxoisoindol-2-yl]acetate
CID 86681758
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-[hydroxy(methyl)amino]oxy-4-(2-morpholin-4-ylethoxy)benzoate
CID 144638719
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 1-[3-(dimethylcarbamoyl)-4-methoxyphenyl]sulfonylpyrrole-2-carboxylate
CID 140622573

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate?
The IUPAC name of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate (CID 140642711) is [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate.
What is the SMILES notation for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate?
The canonical SMILES for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate is COc1ccc(CN(C)CCN2CCOCC2)cc1C(=O)O[C@@H](Cc1c(Cl)c[nH+]cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1.
What is the InChIKey of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate?
The InChIKey is OOPOJRBULZQLBW-HKBQPEDESA-O. The full InChI is InChI=1S/C34H39Cl2F2N3O6/c1-40(9-10-41-11-13-44-14-12-41)20-23-5-7-29(43-2)26(15-23)33(42)46-31(17-25-27(35)18-39-19-28(25)36)24-6-8-30(47-34(37)38)32(16-24)45-21-22-3-4-22/h5-8,15-16,18-19,22,31,34H,3-4,9-14,17,20-21H2,1-2H3/p+1/t31-/m0/s1.
What are the key properties of [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate?
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate has a molecular weight of 695.61 g/mol, XLogP of 6.11, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 2-methoxy-5-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzoate is sourced from PubChem (CID 140642711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).