5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid

C21H24N2O4 — CID 59143945

IUPAC5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OC(=O)N2CCCC(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O4/c24-20(25)18-13-19(15-22-14-18)27-21(26)23-11-4-7-17(10-12-23)9-8-16-5-2-1-3-6-16/h1-3,5-6,13-15,17H,4,7-12H2,(H,24,25)
InChIKeyRSIBXDDKXSPEBB-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.01
Rot. Bonds5

About 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid

5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid (PubChem CID 59143945) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid
PubChem CID59143945
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(OC(=O)N2CCCC(CCc3ccccc3)CC2)c1
InChIInChI=1S/C21H24N2O4/c24-20(25)18-13-19(15-22-14-18)27-21(26)23-11-4-7-17(10-12-23)9-8-16-5-2-1-3-6-16/h1-3,5-6,13-15,17H,4,7-12H2,(H,24,25)
InChIKeyRSIBXDDKXSPEBB-UHFFFAOYSA-N
XLogP4.01
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(2-hydroxyethylcarbamoyl)-3-pyridinyl] 3-(2-phenylethyl)piperidine-1-carboxylate
CID 59862428
(5-methoxycarbonyl-3-pyridinyl) 4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 59862363
[(3S)-3-(2-phenylethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 26392215
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
cyclopropyl-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 86914488
[4-(2-phenylethyl)piperidin-1-yl]-(6-pyrimidin-5-yl-3-pyridinyl)methanone
CID 56917083
phenyl 4-propylpiperidine-1-carboxylate
CID 64591892
3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]benzoic acid
CID 57421826
[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]-[4-(2-phenylethyl)piperidin-1-yl]methanone
CID 95207332
isoquinolin-3-yl 4-benzylpiperidine-1-carboxylate
CID 59825511
2-(oxolan-2-ylmethoxy)-1-[4-(2-phenylethyl)piperidin-1-yl]ethanone
CID 70718982
4-(2-phenylethyl)-1-sulfanylazepane
CID 123467007

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid?
The IUPAC name of 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid (CID 59143945) is 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid is O=C(O)c1cncc(OC(=O)N2CCCC(CCc3ccccc3)CC2)c1.
What is the InChIKey of 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid?
The InChIKey is RSIBXDDKXSPEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c24-20(25)18-13-19(15-22-14-18)27-21(26)23-11-4-7-17(10-12-23)9-8-16-5-2-1-3-6-16/h1-3,5-6,13-15,17H,4,7-12H2,(H,24,25).
What are the key properties of 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid?
5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid is sourced from PubChem (CID 59143945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).