[1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

C29H35N8O+ — CID 163748655

About [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone

[1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (PubChem CID 163748655) has the molecular formula C29H35N8O+ and a molecular weight of 511.65 g/mol. Its IUPAC name is [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
• PubChem CID: 163748655
• Molecular Formula: C29H35N8O+
• Molecular Weight: 511.65 g/mol
• Exact Mass: 511.29
• IUPAC Name: [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone
• SMILES: NC1=[N+]=CC(CCCN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)=C1
• InChI: InChI=1S/C29H34N8O/c30-26-19-21(20-33-26)5-4-14-35-15-8-22(9-16-35)29(38)36-17-10-23(11-18-36)37-27-25(7-3-13-32-27)34-28(37)24-6-1-2-12-31-24/h1-3,6-7,12-13,19-20,22-23,30H,4-5,8-11,14-18H2/p+1
• InChIKey: WJICRWGBDSRNAL-UHFFFAOYSA-O
• XLogP: 2.58
• TPSA: 107.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.65
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The IUPAC name of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone (CID 163748655) is [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone.

What is the SMILES notation for [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The canonical SMILES for [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is NC1=[N+]=CC(CCCN2CCC(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)=C1.

What is the InChIKey of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

The InChIKey is WJICRWGBDSRNAL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N8O/c30-26-19-21(20-33-26)5-4-14-35-15-8-22(9-16-35)29(38)36-17-10-23(11-18-36)37-27-25(7-3-13-32-27)34-28(37)24-6-1-2-12-31-24/h1-3,6-7,12-13,19-20,22-23,30H,4-5,8-11,14-18H2/p+1.

What are the key properties of [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone?

[1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone has a molecular weight of 511.65 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-(5-aminopyrrol-1-ium-3-yl)propyl]piperidin-4-yl]-[4-(2-pyridin-2-ylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 163748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).