(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C16H17N3O3 — CID 72839953

IUPAC(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COc3ccccc3[C@H]1CN(Cc1ncc[nH]1)C2
InChIInChI=1S/C16H17N3O3/c20-15(21)16-9-19(8-14-17-5-6-18-14)7-12(16)11-3-1-2-4-13(11)22-10-16/h1-6,12H,7-10H2,(H,17,18)(H,20,21)/t12-,16-/m1/s1
InChIKeyUXVSSAIQRZYKNB-MLGOLLRUSA-N
MW299.33 g/mol
LogP1.47
Rot. Bonds3

About (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72839953) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72839953
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@]12COc3ccccc3[C@H]1CN(Cc1ncc[nH]1)C2
InChIInChI=1S/C16H17N3O3/c20-15(21)16-9-19(8-14-17-5-6-18-14)7-12(16)11-3-1-2-4-13(11)22-10-16/h1-6,12H,7-10H2,(H,17,18)(H,20,21)/t12-,16-/m1/s1
InChIKeyUXVSSAIQRZYKNB-MLGOLLRUSA-N
XLogP1.47
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72839953) is (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)[C@]12COc3ccccc3[C@H]1CN(Cc1ncc[nH]1)C2.
What is the InChIKey of (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UXVSSAIQRZYKNB-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-15(21)16-9-19(8-14-17-5-6-18-14)7-12(16)11-3-1-2-4-13(11)22-10-16/h1-6,12H,7-10H2,(H,17,18)(H,20,21)/t12-,16-/m1/s1.
What are the key properties of (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-(1H-imidazol-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72839953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).