4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid

C29H32N2O5 — CID 54596469

IUPAC4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C1CCc2cccc(OCc3ccccn3)c2C1
InChIInChI=1S/C29H32N2O5/c32-28(33)9-2-4-17-31(19-21-10-12-23(13-11-21)29(34)35)25-15-14-22-6-5-8-27(26(22)18-25)36-20-24-7-1-3-16-30-24/h1,3,5-8,10-13,16,25H,2,4,9,14-15,17-20H2,(H,32,33)(H,34,35)
InChIKeyBTWGUERRKWRFBV-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.97
Rot. Bonds12

About 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid (PubChem CID 54596469) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid
PubChem CID54596469
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C1CCc2cccc(OCc3ccccn3)c2C1
InChIInChI=1S/C29H32N2O5/c32-28(33)9-2-4-17-31(19-21-10-12-23(13-11-21)29(34)35)25-15-14-22-6-5-8-27(26(22)18-25)36-20-24-7-1-3-16-30-24/h1,3,5-8,10-13,16,25H,2,4,9,14-15,17-20H2,(H,32,33)(H,34,35)
InChIKeyBTWGUERRKWRFBV-UHFFFAOYSA-N
XLogP4.97
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]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

4-[[4-carboxybutyl-[8-[(3-fluorophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid
CID 54596409
2-[[(7R)-7-(dibenzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]ethyl-(3,3-dimethylbutan-2-yl)carbamic acid
CID 90736317
5-(pyridin-2-ylmethoxy)pentanoic acid
CID 83213720
8-methyl-N-propyl-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 143833201
2-[[6-(3-pyridin-2-ylpropyl)-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 139611330
5-[4-carboxybutyl-[2-(2-phenylmethoxyphenyl)ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040726
2-[cyclopropyl-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]amino]ethanol
CID 110908638
5-[4-carboxybutyl-[2-[2-[[4-(3-methylbut-1-ynyl)phenyl]methoxy]phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 118040739
4-(pyridin-2-ylmethoxymethyl)benzoic acid
CID 83213493
N-ethyl-8-methoxy-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;7-[ethyl(pyridin-4-ylmethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol
CID 143833197
2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
CID 90374973
8-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 102424590

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid (CID 54596469) is 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid is O=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)C1CCc2cccc(OCc3ccccn3)c2C1.
What is the InChIKey of 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
The InChIKey is BTWGUERRKWRFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c32-28(33)9-2-4-17-31(19-21-10-12-23(13-11-21)29(34)35)25-15-14-22-6-5-8-27(26(22)18-25)36-20-24-7-1-3-16-30-24/h1,3,5-8,10-13,16,25H,2,4,9,14-15,17-20H2,(H,32,33)(H,34,35).
What are the key properties of 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid has a molecular weight of 488.58 g/mol, XLogP of 4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[8-(pyridin-2-ylmethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 54596469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).