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

C22H20N4O3 — CID 56947553

IUPAC3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C22H20N4O3/c1-26-20(27)22(25-21(26)24)16-10-15(14-4-2-3-13(9-14)11-23)5-6-18(16)29-19-7-8-28-12-17(19)22/h2-6,9-10,17,19H,7-8,12H2,1H3,(H2,24,25)/t17-,19-,22-/m0/s1
InChIKeyLBTOPZNPHLIWMH-JLMWRMLUSA-N
MW388.43 g/mol
LogP2.00
Rot. Bonds1

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

3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile (PubChem CID 56947553) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile
PubChem CID56947553
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile
SMILESCN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIInChI=1S/C22H20N4O3/c1-26-20(27)22(25-21(26)24)16-10-15(14-4-2-3-13(9-14)11-23)5-6-18(16)29-19-7-8-28-12-17(19)22/h2-6,9-10,17,19H,7-8,12H2,1H3,(H2,24,25)/t17-,19-,22-/m0/s1
InChIKeyLBTOPZNPHLIWMH-JLMWRMLUSA-N
XLogP2.00
TPSA100.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile?
The IUPAC name of 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile (CID 56947553) is 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile.
What is the SMILES notation for 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile?
The canonical SMILES for 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile is CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12.
What is the InChIKey of 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile?
The InChIKey is LBTOPZNPHLIWMH-JLMWRMLUSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-26-20(27)22(25-21(26)24)16-10-15(14-4-2-3-13(9-14)11-23)5-6-18(16)29-19-7-8-28-12-17(19)22/h2-6,9-10,17,19H,7-8,12H2,1H3,(H2,24,25)/t17-,19-,22-/m0/s1.
What are the key properties of 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile?
3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile has a molecular weight of 388.43 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,10R,10aS)-2'-amino-1'-methyl-5'-oxospiro[3,4,4a,10a-tetrahydro-1H-pyrano[4,3-b]chromene-10,4'-imidazole]-8-yl]benzonitrile is sourced from PubChem (CID 56947553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).