6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid

C33H37N3O9 — CID 172803207

IUPAC6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid
SMILESCOc1ccc(CC2=C(O)C(CO)(C(=O)O)N(C)C3=C2C(=O)CCN(C(=O)OC(C)(C)C)c2cc4[nH]ccc4cc23)c(OC)c1
InChIInChI=1S/C33H37N3O9/c1-32(2,3)45-31(42)36-12-10-25(38)27-22(14-19-7-8-20(43-5)15-26(19)44-6)29(39)33(17-37,30(40)41)35(4)28(27)21-13-18-9-11-34-23(18)16-24(21)36/h7-9,11,13,15-16,34,37,39H,10,12,14,17H2,1-6H3,(H,40,41)
InChIKeyRDOHVGLQJOILMY-UHFFFAOYSA-N
MW619.67 g/mol
LogP4.43
Rot. Bonds6

About 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid

6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid (PubChem CID 172803207) has the molecular formula C33H37N3O9 and a molecular weight of 619.67 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid
PubChem CID172803207
Molecular FormulaC33H37N3O9
Molecular Weight619.67 g/mol
Exact Mass619.25
IUPAC Name6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid
SMILESCOc1ccc(CC2=C(O)C(CO)(C(=O)O)N(C)C3=C2C(=O)CCN(C(=O)OC(C)(C)C)c2cc4[nH]ccc4cc23)c(OC)c1
InChIInChI=1S/C33H37N3O9/c1-32(2,3)45-31(42)36-12-10-25(38)27-22(14-19-7-8-20(43-5)15-26(19)44-6)29(39)33(17-37,30(40)41)35(4)28(27)21-13-18-9-11-34-23(18)16-24(21)36/h7-9,11,13,15-16,34,37,39H,10,12,14,17H2,1-6H3,(H,40,41)
InChIKeyRDOHVGLQJOILMY-UHFFFAOYSA-N
XLogP4.43
TPSA161.86 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.67
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid (CID 172803207) is 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid is COc1ccc(CC2=C(O)C(CO)(C(=O)O)N(C)C3=C2C(=O)CCN(C(=O)OC(C)(C)C)c2cc4[nH]ccc4cc23)c(OC)c1.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid?
The InChIKey is RDOHVGLQJOILMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O9/c1-32(2,3)45-31(42)36-12-10-25(38)27-22(14-19-7-8-20(43-5)15-26(19)44-6)29(39)33(17-37,30(40)41)35(4)28(27)21-13-18-9-11-34-23(18)16-24(21)36/h7-9,11,13,15-16,34,37,39H,10,12,14,17H2,1-6H3,(H,40,41).
What are the key properties of 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid?
6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid has a molecular weight of 619.67 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)methyl]-5-hydroxy-4-(hydroxymethyl)-3-methyl-11-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,11,15-triazatetracyclo[10.7.0.02,7.014,18]nonadeca-1(12),2(7),5,13,16,18-hexaene-4-carboxylic acid is sourced from PubChem (CID 172803207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).