4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate

C24H26N2O5 — CID 26742256

IUPAC4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate
SMILESC#CCOc1ccc(C(=O)N[C@@H]2C[NH+](Cc3ccc(C(=O)[O-])cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H26N2O5/c1-2-14-31-20-11-9-18(10-12-20)23(28)25-21-16-26(13-3-4-22(21)27)15-17-5-7-19(8-6-17)24(29)30/h1,5-12,21-22,27H,3-4,13-16H2,(H,25,28)(H,29,30)/t21-,22-/m1/s1
InChIKeyRTLHODMWPGSAKV-FGZHOGPDSA-N
MW422.48 g/mol
LogP-0.60
Rot. Bonds7

About 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate

4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate (PubChem CID 26742256) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate.

Molecular Properties

Compound Name4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate
PubChem CID26742256
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate
SMILESC#CCOc1ccc(C(=O)N[C@@H]2C[NH+](Cc3ccc(C(=O)[O-])cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H26N2O5/c1-2-14-31-20-11-9-18(10-12-20)23(28)25-21-16-26(13-3-4-22(21)27)15-17-5-7-19(8-6-17)24(29)30/h1,5-12,21-22,27H,3-4,13-16H2,(H,25,28)(H,29,30)/t21-,22-/m1/s1
InChIKeyRTLHODMWPGSAKV-FGZHOGPDSA-N
XLogP-0.60
TPSA103.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate with MolForge

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Related Compounds

N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-prop-2-ynoxybenzamide
CID 26742120
N-[(1S,3R)-3-(cyclopropylcarbamoyl)cyclohexyl]-4-prop-2-ynoxybenzamide
CID 96995997
2-[4-(pyrrolidin-1-ium-1-ylmethyl)phenoxy]acetate
CID 7446902
(3S)-1-[(4-cyanophenyl)methyl]piperidin-1-ium-3-carboxylate
CID 40787120
(3R)-1-[(4-methoxyphenyl)methyl]piperidin-1-ium-3-ol
CID 7439248
4-[[(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]azepan-1-yl]methyl]benzoic acid
CID 26742263
N-[(3S,4S)-1-benzyl-4-hydroxyazepan-3-yl]-4-phenylmethoxybenzamide
CID 10836395
N-[(3R,4R)-1-(cyclopropylmethyl)-4-hydroxyazepan-3-yl]-4-[(4-fluorophenyl)methoxy]benzamide
CID 26742059
4-(2-amino-2-oxoethoxy)-N-[1-[(4-fluorophenyl)methyl]-4-hydroxyazepan-3-yl]benzamide
CID 74505277
N-(1-benzyl-4-hydroxyazepan-3-yl)-4-[(4-fluorophenyl)methoxy]benzamide
CID 74418879
4-[(dimethylamino)methyl]-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 104957519
N-cyclopropyl-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 7457311

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate?
The IUPAC name of 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate (CID 26742256) is 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate.
What is the SMILES notation for 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate?
The canonical SMILES for 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate is C#CCOc1ccc(C(=O)N[C@@H]2C[NH+](Cc3ccc(C(=O)[O-])cc3)CCC[C@H]2O)cc1.
What is the InChIKey of 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate?
The InChIKey is RTLHODMWPGSAKV-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-2-14-31-20-11-9-18(10-12-20)23(28)25-21-16-26(13-3-4-22(21)27)15-17-5-7-19(8-6-17)24(29)30/h1,5-12,21-22,27H,3-4,13-16H2,(H,25,28)(H,29,30)/t21-,22-/m1/s1.
What are the key properties of 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate?
4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate has a molecular weight of 422.48 g/mol, XLogP of -0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R,4R)-4-hydroxy-3-[(4-prop-2-ynoxybenzoyl)amino]azepan-1-ium-1-yl]methyl]benzoate is sourced from PubChem (CID 26742256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).