4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid

C32H33N3O9 — CID 172802922

IUPAC4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid
SMILESCOc1ccc(CC(=O)C2(C(=O)O)C=CC3=C(c4cc5cc[nH]c5cc4N(C(=O)OC(C)(C)C)CC3=O)N2CO)c(OC)c1
InChIInChI=1S/C32H33N3O9/c1-31(2,3)44-30(41)34-16-25(37)21-8-10-32(29(39)40,27(38)13-19-6-7-20(42-4)14-26(19)43-5)35(17-36)28(21)22-12-18-9-11-33-23(18)15-24(22)34/h6-12,14-15,33,36H,13,16-17H2,1-5H3,(H,39,40)
InChIKeyRCPCKMHDICFQSQ-UHFFFAOYSA-N
MW603.63 g/mol
LogP3.68
Rot. Bonds7

About 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid

4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid (PubChem CID 172802922) has the molecular formula C32H33N3O9 and a molecular weight of 603.63 g/mol. Its IUPAC name is 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid
PubChem CID172802922
Molecular FormulaC32H33N3O9
Molecular Weight603.63 g/mol
Exact Mass603.22
IUPAC Name4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid
SMILESCOc1ccc(CC(=O)C2(C(=O)O)C=CC3=C(c4cc5cc[nH]c5cc4N(C(=O)OC(C)(C)C)CC3=O)N2CO)c(OC)c1
InChIInChI=1S/C32H33N3O9/c1-31(2,3)44-30(41)34-16-25(37)21-8-10-32(29(39)40,27(38)13-19-6-7-20(42-4)14-26(19)43-5)35(17-36)28(21)22-12-18-9-11-33-23(18)15-24(22)34/h6-12,14-15,33,36H,13,16-17H2,1-5H3,(H,39,40)
InChIKeyRCPCKMHDICFQSQ-UHFFFAOYSA-N
XLogP3.68
TPSA158.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.63
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid with MolForge

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Related Compounds

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
methyl 1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-5-oxo-6H-[1,3]benzodioxolo[5,6-h]quinoline-2-carboxylate
CID 172838975
2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
methyl 14-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-[(2,4-dimethoxyphenyl)methyl]-15-(hydroxymethyl)-10-oxo-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),5,12(16),17-pentaene-14-carboxylate
CID 172811323
N-[(2,4-dimethoxyphenyl)methyl]-1H-indol-5-amine
CID 28662205
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-(2,4-dimethoxyphenyl)acetamide
CID 107845955
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
N-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 103762837

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid?
The IUPAC name of 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid (CID 172802922) is 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid.
What is the SMILES notation for 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid?
The canonical SMILES for 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid is COc1ccc(CC(=O)C2(C(=O)O)C=CC3=C(c4cc5cc[nH]c5cc4N(C(=O)OC(C)(C)C)CC3=O)N2CO)c(OC)c1.
What is the InChIKey of 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid?
The InChIKey is RCPCKMHDICFQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O9/c1-31(2,3)44-30(41)34-16-25(37)21-8-10-32(29(39)40,27(38)13-19-6-7-20(42-4)14-26(19)43-5)35(17-36)28(21)22-12-18-9-11-33-23(18)15-24(22)34/h6-12,14-15,33,36H,13,16-17H2,1-5H3,(H,39,40).
What are the key properties of 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid?
4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid has a molecular weight of 603.63 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethoxyphenyl)acetyl]-3-(hydroxymethyl)-10-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-4-carboxylic acid is sourced from PubChem (CID 172802922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).