(3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C22H20N2O4 — CID 164641431

IUPAC(3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12COc3ccccc3[C@@H]1CN(Cc1cc(-c3ccccc3)no1)C2
InChIInChI=1S/C22H20N2O4/c25-21(26)22-13-24(12-18(22)17-8-4-5-9-20(17)27-14-22)11-16-10-19(23-28-16)15-6-2-1-3-7-15/h1-10,18H,11-14H2,(H,25,26)/t18-,22-/m0/s1
InChIKeyXCEUOQNUJYDKRM-AVRDEDQJSA-N
MW376.41 g/mol
LogP3.40
Rot. Bonds4

About (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 164641431) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID164641431
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name(3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12COc3ccccc3[C@@H]1CN(Cc1cc(-c3ccccc3)no1)C2
InChIInChI=1S/C22H20N2O4/c25-21(26)22-13-24(12-18(22)17-8-4-5-9-20(17)27-14-22)11-16-10-19(23-28-16)15-6-2-1-3-7-15/h1-10,18H,11-14H2,(H,25,26)/t18-,22-/m0/s1
InChIKeyXCEUOQNUJYDKRM-AVRDEDQJSA-N
XLogP3.40
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 164641431) is (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12COc3ccccc3[C@@H]1CN(Cc1cc(-c3ccccc3)no1)C2.
What is the InChIKey of (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XCEUOQNUJYDKRM-AVRDEDQJSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-21(26)22-13-24(12-18(22)17-8-4-5-9-20(17)27-14-22)11-16-10-19(23-28-16)15-6-2-1-3-7-15/h1-10,18H,11-14H2,(H,25,26)/t18-,22-/m0/s1.
What are the key properties of (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 164641431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).