(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

C25H25NO2 — CID 59448433

IUPAC(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESc1ccc(COc2ccc3c(c2)[C@@H]2CN(Cc4ccccc4)C[C@@H]2OC3)cc1
InChIInChI=1S/C25H25NO2/c1-3-7-19(8-4-1)14-26-15-24-23-13-22(27-17-20-9-5-2-6-10-20)12-11-21(23)18-28-25(24)16-26/h1-13,24-25H,14-18H2/t24-,25-/m0/s1
InChIKeyUQUDSGBJOKSMIP-DQEYMECFSA-N
MW371.48 g/mol
LogP4.76
Rot. Bonds5

About (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole

(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (PubChem CID 59448433) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
PubChem CID59448433
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole
SMILESc1ccc(COc2ccc3c(c2)[C@@H]2CN(Cc4ccccc4)C[C@@H]2OC3)cc1
InChIInChI=1S/C25H25NO2/c1-3-7-19(8-4-1)14-26-15-24-23-13-22(27-17-20-9-5-2-6-10-20)12-11-21(23)18-28-25(24)16-26/h1-13,24-25H,14-18H2/t24-,25-/m0/s1
InChIKeyUQUDSGBJOKSMIP-DQEYMECFSA-N
XLogP4.76
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydroisochromeno[3,4-c]pyrrol-1-one
CID 59448536
2-benzyl-5-phenylmethoxy-1,3-dihydroisoindole
CID 171397259
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 129353823
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
(1S,9R)-11-benzyl-8-oxa-3,4,5,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,5-diene
CID 168830568
(3R)-1-benzyl-3-methyl-5-phenylmethoxy-2,3-dihydroindole
CID 15437709
6-phenylmethoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 142456783
(4aS,10bS)-2-ethyl-9-methoxy-1,3,4,4a,6,10b-hexahydroisochromeno[4,3-c]pyridine
CID 22806504
(1R,5R)-3-benzyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 88764245
(4R)-2-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 166626926
6-phenylmethoxy-2,3-dihydro-1H-indole
CID 18932839

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The IUPAC name of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole (CID 59448433) is (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole.
What is the SMILES notation for (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The canonical SMILES for (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is c1ccc(COc2ccc3c(c2)[C@@H]2CN(Cc4ccccc4)C[C@@H]2OC3)cc1.
What is the InChIKey of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
The InChIKey is UQUDSGBJOKSMIP-DQEYMECFSA-N. The full InChI is InChI=1S/C25H25NO2/c1-3-7-19(8-4-1)14-26-15-24-23-13-22(27-17-20-9-5-2-6-10-20)12-11-21(23)18-28-25(24)16-26/h1-13,24-25H,14-18H2/t24-,25-/m0/s1.
What are the key properties of (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole?
(3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole has a molecular weight of 371.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-benzyl-8-phenylmethoxy-3,3a,5,9b-tetrahydro-1H-isochromeno[3,4-c]pyrrole is sourced from PubChem (CID 59448433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).