3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid

C24H29N3O3 — CID 69382632

IUPAC3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid
SMILESCc1ccc(C)n1-c1ccc(C(O)CNC(C)(C)Cc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C24H29N3O3/c1-16-8-9-17(2)27(16)22-11-10-20(14-25-22)21(28)15-26-24(3,4)13-18-6-5-7-19(12-18)23(29)30/h5-12,14,21,26,28H,13,15H2,1-4H3,(H,29,30)
InChIKeyDQLKMLQGESIYHZ-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.83
Rot. Bonds8

About 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid

3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid (PubChem CID 69382632) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid
PubChem CID69382632
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid
SMILESCc1ccc(C)n1-c1ccc(C(O)CNC(C)(C)Cc2cccc(C(=O)O)c2)cn1
InChIInChI=1S/C24H29N3O3/c1-16-8-9-17(2)27(16)22-11-10-20(14-25-22)21(28)15-26-24(3,4)13-18-6-5-7-19(12-18)23(29)30/h5-12,14,21,26,28H,13,15H2,1-4H3,(H,29,30)
InChIKeyDQLKMLQGESIYHZ-UHFFFAOYSA-N
XLogP3.83
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic 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

N-benzyl-2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 69222896
ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 59713514
methyl 2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 69221688
2-[3-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 69222161
4-[[[2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid
CID 58651441
tert-butyl N-[[3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]methyl]carbamate
CID 91017726
[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-(8-hydroxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)methanone
CID 69219827
3-[(2R)-2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]-N-[2-(4-hydroxy-3-methylphenyl)ethyl]benzamide
CID 59713496
3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]-N-[(2-hydroxy-5-phenylphenyl)methyl]benzamide
CID 69354349
2-[3-[2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide
CID 69221540
4-[[[2-[4-[2-[[(2S)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]benzoic acid
CID 69114749
N-[[4-[(benzhydrylamino)methyl]phenyl]methyl]-2-[3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 22051248

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid?
The IUPAC name of 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid (CID 69382632) is 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid.
What is the SMILES notation for 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid?
The canonical SMILES for 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid is Cc1ccc(C)n1-c1ccc(C(O)CNC(C)(C)Cc2cccc(C(=O)O)c2)cn1.
What is the InChIKey of 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid?
The InChIKey is DQLKMLQGESIYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-16-8-9-17(2)27(16)22-11-10-20(14-25-22)21(28)15-26-24(3,4)13-18-6-5-7-19(12-18)23(29)30/h5-12,14,21,26,28H,13,15H2,1-4H3,(H,29,30).
What are the key properties of 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid?
3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid has a molecular weight of 407.51 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]benzoic acid is sourced from PubChem (CID 69382632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).