6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid

C31H37N3O6 — CID 69445323

IUPAC6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C31H37N3O6/c1-18(2)14-25-24(16-33-30(38)40-31(5,6)7)27(21-10-8-19(3)9-11-21)26(20(4)34-25)29(37)39-17-23-13-12-22(15-32-23)28(35)36/h8-13,15,18H,14,16-17H2,1-7H3,(H,33,38)(H,35,36)
InChIKeyZZVDEFGLFGGTSX-UHFFFAOYSA-N
MW547.65 g/mol
LogP6.04
Rot. Bonds9

About 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid

6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid (PubChem CID 69445323) has the molecular formula C31H37N3O6 and a molecular weight of 547.65 g/mol. Its IUPAC name is 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid
PubChem CID69445323
Molecular FormulaC31H37N3O6
Molecular Weight547.65 g/mol
Exact Mass547.27
IUPAC Name6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cn2)cc1
InChIInChI=1S/C31H37N3O6/c1-18(2)14-25-24(16-33-30(38)40-31(5,6)7)27(21-10-8-19(3)9-11-21)26(20(4)34-25)29(37)39-17-23-13-12-22(15-32-23)28(35)36/h8-13,15,18H,14,16-17H2,1-7H3,(H,33,38)(H,35,36)
InChIKeyZZVDEFGLFGGTSX-UHFFFAOYSA-N
XLogP6.04
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid (CID 69445323) is 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid is Cc1ccc(-c2c(CNC(=O)OC(C)(C)C)c(CC(C)C)nc(C)c2C(=O)OCc2ccc(C(=O)O)cn2)cc1.
What is the InChIKey of 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid?
The InChIKey is ZZVDEFGLFGGTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6/c1-18(2)14-25-24(16-33-30(38)40-31(5,6)7)27(21-10-8-19(3)9-11-21)26(20(4)34-25)29(37)39-17-23-13-12-22(15-32-23)28(35)36/h8-13,15,18H,14,16-17H2,1-7H3,(H,33,38)(H,35,36).
What are the key properties of 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid?
6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid has a molecular weight of 547.65 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69445323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).