4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid

C29H35N3O4 — CID 69102568

IUPAC4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid
SMILESNc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCCC4)c3)cc2)cn1
InChIInChI=1S/C29H35N3O4/c30-28-14-12-23(18-32-28)26(33)19-31-16-15-20-7-9-21(10-8-20)22-11-13-25(29(34)35)27(17-22)36-24-5-3-1-2-4-6-24/h7-14,17-18,24,26,31,33H,1-6,15-16,19H2,(H2,30,32)(H,34,35)/t26-/m0/s1
InChIKeyZYGRIOZJVGIXKT-SANMLTNESA-N
MW489.62 g/mol
LogP5.00
Rot. Bonds10

About 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid

4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid (PubChem CID 69102568) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid
PubChem CID69102568
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid
SMILESNc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCCC4)c3)cc2)cn1
InChIInChI=1S/C29H35N3O4/c30-28-14-12-23(18-32-28)26(33)19-31-16-15-20-7-9-21(10-8-20)22-11-13-25(29(34)35)27(17-22)36-24-5-3-1-2-4-6-24/h7-14,17-18,24,26,31,33H,1-6,15-16,19H2,(H2,30,32)(H,34,35)/t26-/m0/s1
InChIKeyZYGRIOZJVGIXKT-SANMLTNESA-N
XLogP5.00
TPSA117.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 24823462
3-[[2-cyclohexyloxy-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzoyl]sulfamoyl]propanoic acid
CID 11699932
2-cyclohexyloxy-N-(2-hydroxyethylsulfonyl)-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]benzamide
CID 67098050
4-[4-[2-[[(2S)-2-(4-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 69103262
N-(cyanomethylsulfonyl)-2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 67098027
2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-(3-hydroxypropylsulfonyl)benzamide
CID 67098009
2-cycloheptyloxy-N-(3-hydroxypropylsulfonyl)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzamide
CID 11563369
2-cyclohexyloxy-4-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl]benzoic acid;hydrochloride
CID 69104397
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-prop-2-enoxybenzoic acid;hydrochloride
CID 69058621
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]-2-cyclohexyloxybenzoic acid
CID 69052306
4-[4-[2-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895192
4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-piperidin-1-ylbenzoic acid
CID 69054191

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid?
The IUPAC name of 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid (CID 69102568) is 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid?
The canonical SMILES for 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid is Nc1ccc([C@@H](O)CNCCc2ccc(-c3ccc(C(=O)O)c(OC4CCCCCC4)c3)cc2)cn1.
What is the InChIKey of 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid?
The InChIKey is ZYGRIOZJVGIXKT-SANMLTNESA-N. The full InChI is InChI=1S/C29H35N3O4/c30-28-14-12-23(18-32-28)26(33)19-31-16-15-20-7-9-21(10-8-20)22-11-13-25(29(34)35)27(17-22)36-24-5-3-1-2-4-6-24/h7-14,17-18,24,26,31,33H,1-6,15-16,19H2,(H2,30,32)(H,34,35)/t26-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid?
4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid has a molecular weight of 489.62 g/mol, XLogP of 5.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-cycloheptyloxybenzoic acid is sourced from PubChem (CID 69102568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).