(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole

C17H17NO — CID 25230247

IUPAC(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
SMILESc1ccc(-c2cccc3c2CO[C@H]2CNC[C@@H]32)cc1
InChIInChI=1S/C17H17NO/c1-2-5-12(6-3-1)13-7-4-8-14-15-9-18-10-17(15)19-11-16(13)14/h1-8,15,17-18H,9-11H2/t15-,17-/m0/s1
InChIKeyNSNIGXMIFWLAJQ-RDJZCZTQSA-N
MW251.33 g/mol
LogP2.94
Rot. Bonds1

About (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole

(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole (PubChem CID 25230247) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
PubChem CID25230247
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole
SMILESc1ccc(-c2cccc3c2CO[C@H]2CNC[C@@H]32)cc1
InChIInChI=1S/C17H17NO/c1-2-5-12(6-3-1)13-7-4-8-14-15-9-18-10-17(15)19-11-16(13)14/h1-8,15,17-18H,9-11H2/t15-,17-/m0/s1
InChIKeyNSNIGXMIFWLAJQ-RDJZCZTQSA-N
XLogP2.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole (CID 25230247) is (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole is c1ccc(-c2cccc3c2CO[C@H]2CNC[C@@H]32)cc1.
What is the InChIKey of (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
The InChIKey is NSNIGXMIFWLAJQ-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H17NO/c1-2-5-12(6-3-1)13-7-4-8-14-15-9-18-10-17(15)19-11-16(13)14/h1-8,15,17-18H,9-11H2/t15-,17-/m0/s1.
What are the key properties of (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole?
(3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole has a molecular weight of 251.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-6-phenyl-1,2,3,3a,5,9b-hexahydroisochromeno[3,4-c]pyrrole is sourced from PubChem (CID 25230247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).