5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile

C24H26N4O3 — CID 67950064

IUPAC5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
SMILESCC(C)OC1CCC2Oc3ccc(-c4cncc(C#N)c4)cc3[C@@]3(COC(N)=N3)[C@H]2C1
InChIInChI=1S/C24H26N4O3/c1-14(2)30-18-4-6-22-20(9-18)24(13-29-23(26)28-24)19-8-16(3-5-21(19)31-22)17-7-15(10-25)11-27-12-17/h3,5,7-8,11-12,14,18,20,22H,4,6,9,13H2,1-2H3,(H2,26,28)/t18?,20-,22?,24-/m0/s1
InChIKeyFLLKCBZYBKWVGS-WCKNFHOJSA-N
MW418.50 g/mol
LogP3.52
Rot. Bonds3

About 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile

5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile (PubChem CID 67950064) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
PubChem CID67950064
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
SMILESCC(C)OC1CCC2Oc3ccc(-c4cncc(C#N)c4)cc3[C@@]3(COC(N)=N3)[C@H]2C1
InChIInChI=1S/C24H26N4O3/c1-14(2)30-18-4-6-22-20(9-18)24(13-29-23(26)28-24)19-8-16(3-5-21(19)31-22)17-7-15(10-25)11-27-12-17/h3,5,7-8,11-12,14,18,20,22H,4,6,9,13H2,1-2H3,(H2,26,28)/t18?,20-,22?,24-/m0/s1
InChIKeyFLLKCBZYBKWVGS-WCKNFHOJSA-N
XLogP3.52
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile (CID 67950064) is 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile is CC(C)OC1CCC2Oc3ccc(-c4cncc(C#N)c4)cc3[C@@]3(COC(N)=N3)[C@H]2C1.
What is the InChIKey of 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
The InChIKey is FLLKCBZYBKWVGS-WCKNFHOJSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-14(2)30-18-4-6-22-20(9-18)24(13-29-23(26)28-24)19-8-16(3-5-21(19)31-22)17-7-15(10-25)11-27-12-17/h3,5,7-8,11-12,14,18,20,22H,4,6,9,13H2,1-2H3,(H2,26,28)/t18?,20-,22?,24-/m0/s1.
What are the key properties of 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile has a molecular weight of 418.50 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8aR,9R)-2'-amino-7-propan-2-yloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 67950064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).