4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

C24H24N4O4 — CID 146504854

IUPAC4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc([C@@H]2CC23CCN(C(=O)c2cn[nH]n2)CC3)cc1
InChIInChI=1S/C24H24N4O4/c1-32-21-7-6-17(23(30)31)12-18(21)15-2-4-16(5-3-15)19-13-24(19)8-10-28(11-9-24)22(29)20-14-25-27-26-20/h2-7,12,14,19H,8-11,13H2,1H3,(H,30,31)(H,25,26,27)/t19-/m0/s1
InChIKeyPIVZBKXNDBFNTD-IBGZPJMESA-N
MW432.48 g/mol
LogP3.59
Rot. Bonds5

About 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid

4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (PubChem CID 146504854) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
PubChem CID146504854
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1ccc([C@@H]2CC23CCN(C(=O)c2cn[nH]n2)CC3)cc1
InChIInChI=1S/C24H24N4O4/c1-32-21-7-6-17(23(30)31)12-18(21)15-2-4-16(5-3-15)19-13-24(19)8-10-28(11-9-24)22(29)20-14-25-27-26-20/h2-7,12,14,19H,8-11,13H2,1H3,(H,30,31)(H,25,26,27)/t19-/m0/s1
InChIKeyPIVZBKXNDBFNTD-IBGZPJMESA-N
XLogP3.59
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-1-[(2R,3R)-2-[4-[2-methoxy-5-(tetrazolidin-5-yl)phenyl]phenyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
CID 146504583
4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoic acid
CID 146470918
3-chloro-4-methoxy-5-[4-[6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid
CID 146471150
tert-butyl 4-[4-(6-azaspiro[2.5]octan-2-yl)phenyl]-3-methylbenzoate;tert-butyl 3-methyl-4-[4-[6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoate;3-methyl-4-[4-[(2S)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;3-methyl-4-[4-[(2R)-6-(1,3-oxazole-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1,3-oxazole-2-carboxylic acid
CID 158028446
4-[4-[(2R)-6-(oxolane-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-(trifluoromethyl)benzoic acid
CID 146471201
(4-chloro-3-methoxyphenyl)-[2-(2H-tetrazol-5-yl)-6-azaspiro[2.5]octan-6-yl]methanone
CID 166313552
2-[4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylphenyl]acetic acid;1-[4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylphenyl]ethanone;methane;4-methoxy-3-methyl-5-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid;1-[4-methoxy-3-[4-[(2S)-6-[(2R)-oxolane-2-carbonyl]-6-azaspiro[2.5]octan-2-yl]phenyl]phenyl]ethanone;[(2S)-2-[4-[2-methyl-4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-azaspiro[2.5]octan-6-yl]-[(2R)-oxolan-2-yl]methanone;[(2R)-oxolan-2-yl]-[(2S)-2-[4-[4-(1H-1,2,4-triazol-5-yl)phenyl]phenyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 158925573
methyl 4-[4-[(2S)-6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
CID 146504524
[4-hydroxy-4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 56911451
1-[3-[4-[6-(1-hydroxycyclopropanecarbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]-4-methylphenyl]ethanone
CID 157338432
(3-methoxypyrrolidin-1-yl)-(2H-triazol-4-yl)methanone
CID 103536935
1-(4-methoxy-3-phenylbenzoyl)piperidine-4-carboxamide
CID 49316648

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid (CID 146504854) is 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is COc1ccc(C(=O)O)cc1-c1ccc([C@@H]2CC23CCN(C(=O)c2cn[nH]n2)CC3)cc1.
What is the InChIKey of 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
The InChIKey is PIVZBKXNDBFNTD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H24N4O4/c1-32-21-7-6-17(23(30)31)12-18(21)15-2-4-16(5-3-15)19-13-24(19)8-10-28(11-9-24)22(29)20-14-25-27-26-20/h2-7,12,14,19H,8-11,13H2,1H3,(H,30,31)(H,25,26,27)/t19-/m0/s1.
What are the key properties of 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid?
4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid has a molecular weight of 432.48 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-[(2R)-6-(2H-triazole-4-carbonyl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzoic acid is sourced from PubChem (CID 146504854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).