1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

C21H24N4O4 — CID 166778635

IUPAC1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@H](O)CC2C2=NC3(CCCc4ccccc43)ON2)on1
InChIInChI=1S/C21H24N4O4/c1-13-9-16(28-23-13)11-19(27)25-12-15(26)10-18(25)20-22-21(29-24-20)8-4-6-14-5-2-3-7-17(14)21/h2-3,5,7,9,15,18,26H,4,6,8,10-12H2,1H3,(H,22,24)/t15-,18?,21?/m1/s1
InChIKeyGQCMARFQPKQYIL-AZOSJMHDSA-N
MW396.45 g/mol
LogP1.61
Rot. Bonds3

About 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone

1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (PubChem CID 166778635) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
PubChem CID166778635
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
SMILESCc1cc(CC(=O)N2C[C@H](O)CC2C2=NC3(CCCc4ccccc43)ON2)on1
InChIInChI=1S/C21H24N4O4/c1-13-9-16(28-23-13)11-19(27)25-12-15(26)10-18(25)20-22-21(29-24-20)8-4-6-14-5-2-3-7-17(14)21/h2-3,5,7,9,15,18,26H,4,6,8,10-12H2,1H3,(H,22,24)/t15-,18?,21?/m1/s1
InChIKeyGQCMARFQPKQYIL-AZOSJMHDSA-N
XLogP1.61
TPSA100.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The IUPAC name of 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone (CID 166778635) is 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone.
What is the SMILES notation for 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The canonical SMILES for 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is Cc1cc(CC(=O)N2C[C@H](O)CC2C2=NC3(CCCc4ccccc43)ON2)on1.
What is the InChIKey of 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
The InChIKey is GQCMARFQPKQYIL-AZOSJMHDSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13-9-16(28-23-13)11-19(27)25-12-15(26)10-18(25)20-22-21(29-24-20)8-4-6-14-5-2-3-7-17(14)21/h2-3,5,7,9,15,18,26H,4,6,8,10-12H2,1H3,(H,22,24)/t15-,18?,21?/m1/s1.
What are the key properties of 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone?
1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone has a molecular weight of 396.45 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-hydroxy-2-spiro[2,3-dihydro-1H-naphthalene-4,5'-2H-1,2,4-oxadiazole]-3'-ylpyrrolidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone is sourced from PubChem (CID 166778635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).