(3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C18H19N3O4 — CID 72935826

About (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

(3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72935826) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

• Compound Name: (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• PubChem CID: 72935826
• Molecular Formula: C18H19N3O4
• Molecular Weight: 341.37 g/mol
• Exact Mass: 341.14
• IUPAC Name: (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• SMILES: COc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3ncccn3)C[C@H]21
• InChI: InChI=1S/C18H19N3O4/c1-24-14-5-2-4-12-13-8-21(9-15-19-6-3-7-20-15)10-18(13,17(22)23)11-25-16(12)14/h2-7,13H,8-11H2,1H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: HJYCLPBIQABUMB-FZKQIMNGSA-N
• XLogP: 1.55
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.37
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The IUPAC name of (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 72935826) is (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

What is the SMILES notation for (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The canonical SMILES for (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is COc1cccc2c1OC[C@]1(C(=O)O)CN(Cc3ncccn3)C[C@H]21.

What is the InChIKey of (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The InChIKey is HJYCLPBIQABUMB-FZKQIMNGSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-24-14-5-2-4-12-13-8-21(9-15-19-6-3-7-20-15)10-18(13,17(22)23)11-25-16(12)14/h2-7,13H,8-11H2,1H3,(H,22,23)/t13-,18-/m1/s1.

What are the key properties of (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

(3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,9bR)-6-methoxy-2-(pyrimidin-2-ylmethyl)-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72935826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).