8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid

C32H39N3O5 — CID 67473472

IUPAC8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
SMILESCc1cc(COCc2cc3c(cc2C)oc2cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc23)n(C)n1
InChIInChI=1S/C32H39N3O5/c1-18(2)35(31(36)22-9-7-19(3)8-10-22)28-14-26-25-13-23(16-39-17-24-12-21(5)33-34(24)6)20(4)11-29(25)40-30(26)15-27(28)32(37)38/h11-15,18-19,22H,7-10,16-17H2,1-6H3,(H,37,38)
InChIKeyMBNDNDGHJZULMO-UHFFFAOYSA-N
MW545.68 g/mol
LogP6.92
Rot. Bonds8

About 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid

8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid (PubChem CID 67473472) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid.

Molecular Properties

Compound Name8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
PubChem CID67473472
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid
SMILESCc1cc(COCc2cc3c(cc2C)oc2cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc23)n(C)n1
InChIInChI=1S/C32H39N3O5/c1-18(2)35(31(36)22-9-7-19(3)8-10-22)28-14-26-25-13-23(16-39-17-24-12-21(5)33-34(24)6)20(4)11-29(25)40-30(26)15-27(28)32(37)38/h11-15,18-19,22H,7-10,16-17H2,1-6H3,(H,37,38)
InChIKeyMBNDNDGHJZULMO-UHFFFAOYSA-N
XLogP6.92
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(methoxymethyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid
CID 67473494
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-8-[hydroxy-(2-methoxyphenyl)methyl]dibenzofuran-3-carboxylic acid
CID 67473498
4-fluoro-2-nitrobenzoic acid;3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-2-carboxylic acid;methyl 4-fluoro-2-nitrobenzoate
CID 158445872
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-4-phenoxybenzoic acid
CID 72725125
methyl 2-[bicyclo[5.2.0]nonane-4-carbonyl(propan-2-yl)amino]-8-formyldibenzofuran-3-carboxylate
CID 87413472
2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-hydroxybenzoic acid;2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-4-fluoro-5-methylbenzoic acid
CID 123663849
2-(2,5-dimethylpyrazol-3-yl)-1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 103450683
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
ethane;methyl 5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 143518887
1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 11524103
5-(3,3-dimethylpent-1-ynyl)-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-3-carboxylic acid
CID 11997625
methyl 4-fluoro-5-hydroxy-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoate
CID 59569067

Frequently Asked Questions

What is the IUPAC name of 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
The IUPAC name of 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid (CID 67473472) is 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid.
What is the SMILES notation for 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
The canonical SMILES for 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid is Cc1cc(COCc2cc3c(cc2C)oc2cc(C(=O)O)c(N(C(=O)C4CCC(C)CC4)C(C)C)cc23)n(C)n1.
What is the InChIKey of 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
The InChIKey is MBNDNDGHJZULMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-18(2)35(31(36)22-9-7-19(3)8-10-22)28-14-26-25-13-23(16-39-17-24-12-21(5)33-34(24)6)20(4)11-29(25)40-30(26)15-27(28)32(37)38/h11-15,18-19,22H,7-10,16-17H2,1-6H3,(H,37,38).
What are the key properties of 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid?
8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid has a molecular weight of 545.68 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,5-dimethylpyrazol-3-yl)methoxymethyl]-7-methyl-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]dibenzofuran-3-carboxylic acid is sourced from PubChem (CID 67473472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).