3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide

C22H25N3O5 — CID 87908370

About 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide

3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide (PubChem CID 87908370) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide.

Molecular Properties

• Compound Name: 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide
• PubChem CID: 87908370
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide
• SMILES: COc1ccc(C(CC(N)=O)C2C(=O)c3cnccc3[NH+]2[O-])cc1OC1CCCC1
• InChI: InChI=1S/C22H25N3O5/c1-29-18-7-6-13(10-19(18)30-14-4-2-3-5-14)15(11-20(23)26)21-22(27)16-12-24-9-8-17(16)25(21)28/h6-10,12,14-15,21,25H,2-5,11H2,1H3,(H2,23,26)
• InChIKey: SDZPMUXANLCZDE-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 119.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide?

The IUPAC name of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide (CID 87908370) is 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide.

What is the SMILES notation for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide?

The canonical SMILES for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide is COc1ccc(C(CC(N)=O)C2C(=O)c3cnccc3[NH+]2[O-])cc1OC1CCCC1.

What is the InChIKey of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide?

The InChIKey is SDZPMUXANLCZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-29-18-7-6-13(10-19(18)30-14-4-2-3-5-14)15(11-20(23)26)21-22(27)16-12-24-9-8-17(16)25(21)28/h6-10,12,14-15,21,25H,2-5,11H2,1H3,(H2,23,26).

What are the key properties of 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide?

3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide has a molecular weight of 411.46 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-oxido-3-oxo-1,2-dihydropyrrolo[3,2-c]pyridin-1-ium-2-yl)propanamide is sourced from PubChem (CID 87908370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).