5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid

C26H23NO6 — CID 59652952

IUPAC5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2ccc(CN(CC3CC3)C(=O)c3ccc4c(c3)OCO4)cc2)ccc1O
InChIInChI=1S/C26H23NO6/c28-22-9-7-19(11-21(22)26(30)31)18-5-3-17(4-6-18)14-27(13-16-1-2-16)25(29)20-8-10-23-24(12-20)33-15-32-23/h3-12,16,28H,1-2,13-15H2,(H,30,31)
InChIKeyPPYZQPZHFZJXHW-UHFFFAOYSA-N
MW445.47 g/mol
LogP4.54
Rot. Bonds7

About 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid

5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid (PubChem CID 59652952) has the molecular formula C26H23NO6 and a molecular weight of 445.47 g/mol. Its IUPAC name is 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid
PubChem CID59652952
Molecular FormulaC26H23NO6
Molecular Weight445.47 g/mol
Exact Mass445.15
IUPAC Name5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(-c2ccc(CN(CC3CC3)C(=O)c3ccc4c(c3)OCO4)cc2)ccc1O
InChIInChI=1S/C26H23NO6/c28-22-9-7-19(11-21(22)26(30)31)18-5-3-17(4-6-18)14-27(13-16-1-2-16)25(29)20-8-10-23-24(12-20)33-15-32-23/h3-12,16,28H,1-2,13-15H2,(H,30,31)
InChIKeyPPYZQPZHFZJXHW-UHFFFAOYSA-N
XLogP4.54
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate
CID 67398301
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
5-(1,3-benzodioxole-5-carbonylamino)-2-hydroxybenzoic acid
CID 16776296
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(cyclopropylmethyl)-4-methylbenzamide
CID 3341108
2-[4-[[[4-(1,3-benzodioxol-5-yl)benzoyl]-propylamino]methyl]phenoxy]acetic acid
CID 71597989
3-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-benzyl-N-(cyclopropylmethyl)-1,2-oxazole-5-carboxamide
CID 45234220
4-[[benzoyl(cyclopropylmethyl)amino]methyl]-N-hydroxybenzamide
CID 177250979
4-(1,3-benzodioxol-5-yl)-N,N-dibutylbenzamide
CID 90681751
N-(1,3-benzodioxol-4-ylmethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 24718455
N-(cyclohex-3-en-1-ylmethyl)-N-(2-pyrrolidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 42780839
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid (CID 59652952) is 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid is O=C(O)c1cc(-c2ccc(CN(CC3CC3)C(=O)c3ccc4c(c3)OCO4)cc2)ccc1O.
What is the InChIKey of 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid?
The InChIKey is PPYZQPZHFZJXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO6/c28-22-9-7-19(11-21(22)26(30)31)18-5-3-17(4-6-18)14-27(13-16-1-2-16)25(29)20-8-10-23-24(12-20)33-15-32-23/h3-12,16,28H,1-2,13-15H2,(H,30,31).
What are the key properties of 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid?
5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid has a molecular weight of 445.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 59652952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).