2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

C22H26N4O3 — CID 156606213

About 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid

2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 156606213) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• PubChem CID: 156606213
• Molecular Formula: C22H26N4O3
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.20
• IUPAC Name: 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
• SMILES: O=C(O)C12COc3ccccc3C1CN(Cc1cnc(N3CCCCC3)nc1)C2
• InChI: InChI=1S/C22H26N4O3/c27-20(28)22-14-25(13-18(22)17-6-2-3-7-19(17)29-15-22)12-16-10-23-21(24-11-16)26-8-4-1-5-9-26/h2-3,6-7,10-11,18H,1,4-5,8-9,12-15H2,(H,27,28)
• InChIKey: BNHJRMYFMOJWJC-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The IUPAC name of 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid (CID 156606213) is 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid.

What is the SMILES notation for 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The canonical SMILES for 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is O=C(O)C12COc3ccccc3C1CN(Cc1cnc(N3CCCCC3)nc1)C2.

What is the InChIKey of 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

The InChIKey is BNHJRMYFMOJWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c27-20(28)22-14-25(13-18(22)17-6-2-3-7-19(17)29-15-22)12-16-10-23-21(24-11-16)26-8-4-1-5-9-26/h2-3,6-7,10-11,18H,1,4-5,8-9,12-15H2,(H,27,28).

What are the key properties of 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid?

2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 394.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 156606213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).