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

C31H39N3O5 — CID 69444942

IUPAC6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2c(COCc3ccc(C(=O)O)cn3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H39N3O5/c1-19(2)14-27-25(16-33-30(37)39-31(5,6)7)28(22-10-8-20(3)9-11-22)26(21(4)34-27)18-38-17-24-13-12-23(15-32-24)29(35)36/h8-13,15,19H,14,16-18H2,1-7H3,(H,33,37)(H,35,36)
InChIKeyWYQCHTUCOKMAMT-UHFFFAOYSA-N
MW533.67 g/mol
LogP6.40
Rot. Bonds10

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

6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid (PubChem CID 69444942) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid
PubChem CID69444942
Molecular FormulaC31H39N3O5
Molecular Weight533.67 g/mol
Exact Mass533.29
IUPAC Name6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2c(COCc3ccc(C(=O)O)cn3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C31H39N3O5/c1-19(2)14-27-25(16-33-30(37)39-31(5,6)7)28(22-10-8-20(3)9-11-22)26(21(4)34-27)18-38-17-24-13-12-23(15-32-24)29(35)36/h8-13,15,19H,14,16-18H2,1-7H3,(H,33,37)(H,35,36)
InChIKeyWYQCHTUCOKMAMT-UHFFFAOYSA-N
XLogP6.40
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid (CID 69444942) is 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]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)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid is Cc1ccc(-c2c(COCc3ccc(C(=O)O)cn3)c(C)nc(CC(C)C)c2CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid?
The InChIKey is WYQCHTUCOKMAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-19(2)14-27-25(16-33-30(37)39-31(5,6)7)28(22-10-8-20(3)9-11-22)26(21(4)34-27)18-38-17-24-13-12-23(15-32-24)29(35)36/h8-13,15,19H,14,16-18H2,1-7H3,(H,33,37)(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)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid?
6-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid has a molecular weight of 533.67 g/mol, XLogP of 6.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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)-3-pyridinyl]methoxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 69444942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).