6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid

C27H30N2O7 — CID 11409307

IUPAC6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2OC)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C27H30N2O7/c1-17(11-19-7-5-6-8-24(19)34-4)35-22-12-21(13-23(14-22)36-18(2)16-33-3)26(30)29-25-10-9-20(15-28-25)27(31)32/h5-10,12-15,17-18H,11,16H2,1-4H3,(H,31,32)(H,28,29,30)/t17-,18-/m0/s1
InChIKeyDODZTVCFOJPFBJ-ROUUACIJSA-N
MW494.54 g/mol
LogP4.46
Rot. Bonds12

About 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid

6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 11409307) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
PubChem CID11409307
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
SMILESCOC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2OC)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIInChI=1S/C27H30N2O7/c1-17(11-19-7-5-6-8-24(19)34-4)35-22-12-21(13-23(14-22)36-18(2)16-33-3)26(30)29-25-10-9-20(15-28-25)27(31)32/h5-10,12-15,17-18H,11,16H2,1-4H3,(H,31,32)(H,28,29,30)/t17-,18-/m0/s1
InChIKeyDODZTVCFOJPFBJ-ROUUACIJSA-N
XLogP4.46
TPSA116.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid (CID 11409307) is 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid is COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2OC)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1.
What is the InChIKey of 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is DODZTVCFOJPFBJ-ROUUACIJSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-17(11-19-7-5-6-8-24(19)34-4)35-22-12-21(13-23(14-22)36-18(2)16-33-3)26(30)29-25-10-9-20(15-28-25)27(31)32/h5-10,12-15,17-18H,11,16H2,1-4H3,(H,31,32)(H,28,29,30)/t17-,18-/m0/s1.
What are the key properties of 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid?
6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 494.54 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[(2S)-1-(2-methoxyphenyl)propan-2-yl]oxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 11409307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).