2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid

C23H30N2O4 — CID 69449287

IUPAC2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid
SMILESCCCc1nc(C)c(C(=O)O)c(-c2ccc(C)cc2)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-7-8-18-17(13-24-22(28)29-23(4,5)6)20(16-11-9-14(2)10-12-16)19(21(26)27)15(3)25-18/h9-12H,7-8,13H2,1-6H3,(H,24,28)(H,26,27)
InChIKeySMKDOWQHUBUBLK-UHFFFAOYSA-N
MW398.50 g/mol
LogP5.04
Rot. Bonds6

About 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid

2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid (PubChem CID 69449287) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid
PubChem CID69449287
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid
SMILESCCCc1nc(C)c(C(=O)O)c(-c2ccc(C)cc2)c1CNC(=O)OC(C)(C)C
InChIInChI=1S/C23H30N2O4/c1-7-8-18-17(13-24-22(28)29-23(4,5)6)20(16-11-9-14(2)10-12-16)19(21(26)27)15(3)25-18/h9-12H,7-8,13H2,1-6H3,(H,24,28)(H,26,27)
InChIKeySMKDOWQHUBUBLK-UHFFFAOYSA-N
XLogP5.04
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid with MolForge

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Related Compounds

6-methyl-4-(4-methylphenyl)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylic acid
CID 69448881
tert-butyl N-[[5-(cyanomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-6-propyl-3-pyridinyl]methyl]carbamate
CID 90764100
4-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]benzene-1,3-dicarboxylic acid
CID 69445801
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380
[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
CID 69367709
2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
CID 69447294
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
CID 87886340
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69449481
(5-methoxycarbonyl-2-pyridinyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69444935
methyl 2-[2-[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]ethyl]benzoate
CID 69444826
(2-acetyloxyphenyl)methyl 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 91398348
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
CID 86610841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid (CID 69449287) is 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid is CCCc1nc(C)c(C(=O)O)c(-c2ccc(C)cc2)c1CNC(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid?
The InChIKey is SMKDOWQHUBUBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-7-8-18-17(13-24-22(28)29-23(4,5)6)20(16-11-9-14(2)10-12-16)19(21(26)27)15(3)25-18/h9-12H,7-8,13H2,1-6H3,(H,24,28)(H,26,27).
What are the key properties of 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid?
2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-propylpyridine-3-carboxylic acid is sourced from PubChem (CID 69449287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).