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

C22H21N3O3 — CID 67950223

IUPAC3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
SMILESCC1OCCC2Oc3ccc(-c4cccc(C#N)c4)cc3[C@@]3(COC(N)=N3)[C@@H]12
InChIInChI=1S/C22H21N3O3/c1-13-20-19(7-8-26-13)28-18-6-5-16(15-4-2-3-14(9-15)11-23)10-17(18)22(20)12-27-21(24)25-22/h2-6,9-10,13,19-20H,7-8,12H2,1H3,(H2,24,25)/t13?,19?,20-,22-/m0/s1
InChIKeyRYUVWFXGKNFJAV-PMEIJOSPSA-N
MW375.43 g/mol
LogP2.95
Rot. Bonds1

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

3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile (PubChem CID 67950223) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
PubChem CID67950223
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
SMILESCC1OCCC2Oc3ccc(-c4cccc(C#N)c4)cc3[C@@]3(COC(N)=N3)[C@@H]12
InChIInChI=1S/C22H21N3O3/c1-13-20-19(7-8-26-13)28-18-6-5-16(15-4-2-3-14(9-15)11-23)10-17(18)22(20)12-27-21(24)25-22/h2-6,9-10,13,19-20H,7-8,12H2,1H3,(H2,24,25)/t13?,19?,20-,22-/m0/s1
InChIKeyRYUVWFXGKNFJAV-PMEIJOSPSA-N
XLogP2.95
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 ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(1R,4aR,10R)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-8-yl]benzonitrile
CID 67950168
3-[(4aS,10R,10aR)-2'-amino-4a-methylspiro[1,3,4,10a-tetrahydropyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile
CID 67971398
3-(2'-amino-6-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436631
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
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
3-(2'-amino-7-cyclobutyloxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl)-5-chlorobenzonitrile
CID 77436601
3-[(7S,8aR,10aS)-2'-amino-7-hydroxyspiro[5,6,7,8,8a,10a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl]-5-bromobenzonitrile;2,2,2-trifluoroacetic acid
CID 67970921
3-[(2'S,5R)-3-amino-2'-(3,4-dihydro-2H-chromen-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424834
(1R,4aR,10R,10aR)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67971826
(10R,10aS)-8-(2-fluoro-3-pyridinyl)-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-thiazole]-2'-amine
CID 67950173
[(2S,4aS,9aR)-2'-amino-7-(3-cyano-5-fluorophenyl)spiro[1,2,3,4,4a,9a-hexahydroxanthene-9,4'-5H-1,3-oxazole]-2-yl] 2,2,2-trifluoroacetate
CID 67971226
3-[(2'R,5S)-3-amino-2'-(2,2-dimethyloxan-4-yl)-2-methylspiro[1,2,4-oxadiazole-5,4'-2,3-dihydrochromene]-6'-yl]benzonitrile
CID 58424713

Frequently Asked Questions

What is the IUPAC name of 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The IUPAC name of 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile (CID 67950223) is 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile.
What is the SMILES notation for 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The canonical SMILES for 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile is CC1OCCC2Oc3ccc(-c4cccc(C#N)c4)cc3[C@@]3(COC(N)=N3)[C@@H]12.
What is the InChIKey of 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
The InChIKey is RYUVWFXGKNFJAV-PMEIJOSPSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-13-20-19(7-8-26-13)28-18-6-5-16(15-4-2-3-14(9-15)11-23)10-17(18)22(20)12-27-21(24)25-22/h2-6,9-10,13,19-20H,7-8,12H2,1H3,(H2,24,25)/t13?,19?,20-,22-/m0/s1.
What are the key properties of 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile?
3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile has a molecular weight of 375.43 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(10R,10aS)-2'-amino-1-methylspiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-5H-1,3-oxazole]-8-yl]benzonitrile is sourced from PubChem (CID 67950223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).