3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid

C19H26Cl2N2O9 — CID 11663304

IUPAC3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H20Cl2N2O3.C4H6O6/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2;5-1(3(7)8)2(6)4(9)10/h7,9,20H,3-6,8H2,1-2H3,(H,18,21);1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1
InChIKeyQULBVRZTKPQGCR-FVGYRXGTSA-N
MW497.33 g/mol
LogP0.80
Rot. Bonds8

About 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid

3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid (PubChem CID 11663304) has the molecular formula C19H26Cl2N2O9 and a molecular weight of 497.33 g/mol. Its IUPAC name is 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid
PubChem CID11663304
Molecular FormulaC19H26Cl2N2O9
Molecular Weight497.33 g/mol
Exact Mass496.10
IUPAC Name3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid
SMILESCCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H20Cl2N2O3.C4H6O6/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2;5-1(3(7)8)2(6)4(9)10/h7,9,20H,3-6,8H2,1-2H3,(H,18,21);1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1
InChIKeyQULBVRZTKPQGCR-FVGYRXGTSA-N
XLogP0.80
TPSA176.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid?
The IUPAC name of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid (CID 11663304) is 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid is CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid?
The InChIKey is QULBVRZTKPQGCR-FVGYRXGTSA-N. The full InChI is InChI=1S/C15H20Cl2N2O3.C4H6O6/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2;5-1(3(7)8)2(6)4(9)10/h7,9,20H,3-6,8H2,1-2H3,(H,18,21);1-2,5-6H,(H,7,8)(H,9,10)/t9-;/m0./s1.
What are the key properties of 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid?
3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid has a molecular weight of 497.33 g/mol, XLogP of 0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 11663304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).