(3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

C21H19N3O2 — CID 98874379

IUPAC(3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESO=C1OCC[C@H]2CCN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H]12
InChIInChI=1S/C21H19N3O2/c25-20-19-15(11-13-26-20)10-12-24(19)21-22-17-9-5-4-8-16(17)18(23-21)14-6-2-1-3-7-14/h1-9,15,19H,10-13H2/t15-,19+/m1/s1
InChIKeyQAAPMNRMYDOKAG-BEFAXECRSA-N
MW345.40 g/mol
LogP3.44
Rot. Bonds2

About (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one

(3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (PubChem CID 98874379) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.

Molecular Properties

Compound Name(3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
PubChem CID98874379
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name(3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one
SMILESO=C1OCC[C@H]2CCN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H]12
InChIInChI=1S/C21H19N3O2/c25-20-19-15(11-13-26-20)10-12-24(19)21-22-17-9-5-4-8-16(17)18(23-21)14-6-2-1-3-7-14/h1-9,15,19H,10-13H2/t15-,19+/m1/s1
InChIKeyQAAPMNRMYDOKAG-BEFAXECRSA-N
XLogP3.44
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The IUPAC name of (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one (CID 98874379) is (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one.
What is the SMILES notation for (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The canonical SMILES for (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is O=C1OCC[C@H]2CCN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H]12.
What is the InChIKey of (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
The InChIKey is QAAPMNRMYDOKAG-BEFAXECRSA-N. The full InChI is InChI=1S/C21H19N3O2/c25-20-19-15(11-13-26-20)10-12-24(19)21-22-17-9-5-4-8-16(17)18(23-21)14-6-2-1-3-7-14/h1-9,15,19H,10-13H2/t15-,19+/m1/s1.
What are the key properties of (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one?
(3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one has a molecular weight of 345.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-1-(4-phenylquinazolin-2-yl)-2,3,3a,4,5,7a-hexahydropyrano[3,4-b]pyrrol-7-one is sourced from PubChem (CID 98874379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).