3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile

C22H21N3O3 — CID 67950125

IUPAC3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
SMILESC[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C22H21N3O3/c1-21-8-3-9-26-19(21)22(13-27-20(24)25-22)17-11-16(6-7-18(17)28-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
InChIKeyBDQZBWJOZWIRHU-BVSLBCMMSA-N
MW375.43 g/mol
LogP3.10
Rot. Bonds1

About 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile

3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile (PubChem CID 67950125) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
PubChem CID67950125
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
SMILESC[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIInChI=1S/C22H21N3O3/c1-21-8-3-9-26-19(21)22(13-27-20(24)25-22)17-11-16(6-7-18(17)28-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1
InChIKeyBDQZBWJOZWIRHU-BVSLBCMMSA-N
XLogP3.10
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The IUPAC name of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile (CID 67950125) is 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile.
What is the SMILES notation for 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The canonical SMILES for 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile is C[C@]12CCCO[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2.
What is the InChIKey of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The InChIKey is BDQZBWJOZWIRHU-BVSLBCMMSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-21-8-3-9-26-19(21)22(13-27-20(24)25-22)17-11-16(6-7-18(17)28-21)15-5-2-4-14(10-15)12-23/h2,4-7,10-11,19H,3,8-9,13H2,1H3,(H2,24,25)/t19-,21-,22-/m0/s1.
What are the key properties of 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[2,3,4,10a-tetrahydropyrano[3,2-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile is sourced from PubChem (CID 67950125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).