6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid

C31H38Cl2N4O7 — CID 175443132

About 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid

6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 175443132) has the molecular formula C31H38Cl2N4O7 and a molecular weight of 649.57 g/mol. Its IUPAC name is 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid
• PubChem CID: 175443132
• Molecular Formula: C31H38Cl2N4O7
• Molecular Weight: 649.57 g/mol
• Exact Mass: 648.21
• IUPAC Name: 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid
• SMILES: COc1ccc(COC2=C(c3cccc(Cl)c3Cl)N(O)C(C)(C(=O)O)C(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)=N2)cc1
• InChI: InChI=1S/C31H38Cl2N4O7/c1-29(2,3)44-28(40)35-30(4)14-16-36(17-15-30)26-31(5,27(38)39)37(41)24(21-8-7-9-22(32)23(21)33)25(34-26)43-18-19-10-12-20(42-6)13-11-19/h7-13,41H,14-18H2,1-6H3,(H,35,40)(H,38,39)
• InChIKey: AMGUFHLDOXWYMS-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 133.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.57
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid?

The IUPAC name of 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid (CID 175443132) is 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid.

What is the SMILES notation for 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid?

The canonical SMILES for 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid is COc1ccc(COC2=C(c3cccc(Cl)c3Cl)N(O)C(C)(C(=O)O)C(N3CCC(C)(NC(=O)OC(C)(C)C)CC3)=N2)cc1.

What is the InChIKey of 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid?

The InChIKey is AMGUFHLDOXWYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38Cl2N4O7/c1-29(2,3)44-28(40)35-30(4)14-16-36(17-15-30)26-31(5,27(38)39)37(41)24(21-8-7-9-22(32)23(21)33)25(34-26)43-18-19-10-12-20(42-6)13-11-19/h7-13,41H,14-18H2,1-6H3,(H,35,40)(H,38,39).

What are the key properties of 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid?

6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 649.57 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 175443132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).