3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

C23H26N4O4 — CID 168861448

IUPAC3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCc1nc(-c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C(=O)O)C3)c2)no1
InChIInChI=1S/C23H26N4O4/c1-14(2)16-5-7-18(8-6-16)23(30,22(4)12-27(13-22)21(28)29)19-9-17(10-24-11-19)20-25-15(3)31-26-20/h5-11,14,30H,12-13H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyTVVDZGOTQBBJQR-QHCPKHFHSA-N
MW422.49 g/mol
LogP3.80
Rot. Bonds5

About 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (PubChem CID 168861448) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
PubChem CID168861448
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCc1nc(-c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C(=O)O)C3)c2)no1
InChIInChI=1S/C23H26N4O4/c1-14(2)16-5-7-18(8-6-16)23(30,22(4)12-27(13-22)21(28)29)19-9-17(10-24-11-19)20-25-15(3)31-26-20/h5-11,14,30H,12-13H2,1-4H3,(H,28,29)/t23-/m0/s1
InChIKeyTVVDZGOTQBBJQR-QHCPKHFHSA-N
XLogP3.80
TPSA112.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The IUPAC name of 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (CID 168861448) is 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is Cc1nc(-c2cncc([C@@](O)(c3ccc(C(C)C)cc3)C3(C)CN(C(=O)O)C3)c2)no1.
What is the InChIKey of 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The InChIKey is TVVDZGOTQBBJQR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14(2)16-5-7-18(8-6-16)23(30,22(4)12-27(13-22)21(28)29)19-9-17(10-24-11-19)20-25-15(3)31-26-20/h5-11,14,30H,12-13H2,1-4H3,(H,28,29)/t23-/m0/s1.
What are the key properties of 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid has a molecular weight of 422.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-hydroxy-[5-(5-methyl-1,2,4-oxadiazol-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 168861448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).