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

C25H26N4O3 — CID 67950065

IUPAC5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)[C@H]2C[C@@H](OC4CCC4)CCC2O3)c1
InChIInChI=1S/C25H26N4O3/c26-11-15-8-17(13-28-12-15)16-4-6-22-20(9-16)25(14-30-24(27)29-25)21-10-19(5-7-23(21)32-22)31-18-2-1-3-18/h4,6,8-9,12-13,18-19,21,23H,1-3,5,7,10,14H2,(H2,27,29)/t19-,21-,23?,25?/m0/s1
InChIKeyCTTMKHQAXQHLGR-WOVHDWSQSA-N
MW430.51 g/mol
LogP3.66
Rot. Bonds3

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

5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile (PubChem CID 67950065) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
PubChem CID67950065
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile
SMILESN#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)[C@H]2C[C@@H](OC4CCC4)CCC2O3)c1
InChIInChI=1S/C25H26N4O3/c26-11-15-8-17(13-28-12-15)16-4-6-22-20(9-16)25(14-30-24(27)29-25)21-10-19(5-7-23(21)32-22)31-18-2-1-3-18/h4,6,8-9,12-13,18-19,21,23H,1-3,5,7,10,14H2,(H2,27,29)/t19-,21-,23?,25?/m0/s1
InChIKeyCTTMKHQAXQHLGR-WOVHDWSQSA-N
XLogP3.66
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[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-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile (CID 67950065) is 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[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-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc3c(c2)C2(COC(N)=N2)[C@H]2C[C@@H](OC4CCC4)CCC2O3)c1.
What is the InChIKey of 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
The InChIKey is CTTMKHQAXQHLGR-WOVHDWSQSA-N. The full InChI is InChI=1S/C25H26N4O3/c26-11-15-8-17(13-28-12-15)16-4-6-22-20(9-16)25(14-30-24(27)29-25)21-10-19(5-7-23(21)32-22)31-18-2-1-3-18/h4,6,8-9,12-13,18-19,21,23H,1-3,5,7,10,14H2,(H2,27,29)/t19-,21-,23?,25?/m0/s1.
What are the key properties of 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile?
5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile has a molecular weight of 430.51 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7S,8aR)-2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 67950065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).