3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile

C21H19N3O3 — CID 67950045

IUPAC3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@@H]2CCOC[C@H]2O3)c1
InChIInChI=1S/C21H19N3O3/c22-10-13-2-1-3-14(8-13)15-4-5-18-17(9-15)21(12-26-20(23)24-21)16-6-7-25-11-19(16)27-18/h1-5,8-9,16,19H,6-7,11-12H2,(H2,23,24)/t16-,19-,21-/m1/s1
InChIKeyPDBRRNFMRXNOHD-OZOXKJRCSA-N
MW361.40 g/mol
LogP2.56
Rot. Bonds1

About 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile

3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile (PubChem CID 67950045) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile
PubChem CID67950045
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@@H]2CCOC[C@H]2O3)c1
InChIInChI=1S/C21H19N3O3/c22-10-13-2-1-3-14(8-13)15-4-5-18-17(9-15)21(12-26-20(23)24-21)16-6-7-25-11-19(16)27-18/h1-5,8-9,16,19H,6-7,11-12H2,(H2,23,24)/t16-,19-,21-/m1/s1
InChIKeyPDBRRNFMRXNOHD-OZOXKJRCSA-N
XLogP2.56
TPSA89.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
The IUPAC name of 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile (CID 67950045) is 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile.
What is the SMILES notation for 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
The canonical SMILES for 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@@H]2CCOC[C@H]2O3)c1.
What is the InChIKey of 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
The InChIKey is PDBRRNFMRXNOHD-OZOXKJRCSA-N. The full InChI is InChI=1S/C21H19N3O3/c22-10-13-2-1-3-14(8-13)15-4-5-18-17(9-15)21(12-26-20(23)24-21)16-6-7-25-11-19(16)27-18/h1-5,8-9,16,19H,6-7,11-12H2,(H2,23,24)/t16-,19-,21-/m1/s1.
What are the key properties of 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile?
3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile has a molecular weight of 361.40 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,5R,10aS)-2'-aminospiro[3,4,4a,10a-tetrahydro-1H-pyrano[3,4-b]chromene-5,4'-5H-1,3-oxazole]-7-yl]benzonitrile is sourced from PubChem (CID 67950045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).