4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol

C₁₈H₂₃N₅O₂ — CID 127024806

About 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol

4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol (PubChem CID 127024806) has the molecular formula C₁₈H₂₃N₅O₂ and a molecular weight of 341.42 g/mol. Its IUPAC name is 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol.

Molecular Properties

• Compound Name: 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol
• PubChem CID: 127024806
• Molecular Formula: C₁₈H₂₃N₅O₂
• Molecular Weight: 341.42 g/mol
• Exact Mass: 341.19
• IUPAC Name: 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol
• SMILES: OCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1
• InChI: InChI=1S/C18H23N5O2/c24-10-2-1-5-22-6-8-23(9-7-22)18-16-14-11-13(25)3-4-15(14)21-17(16)19-12-20-18/h3-4,11-12,24-25H,1-2,5-10H2,(H,19,20,21)
• InChIKey: ZWRMTBOAQRYOTB-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 88.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.42
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?

The IUPAC name of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol (CID 127024806) is 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol.

What is the SMILES notation for 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?

The canonical SMILES for 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol is OCCCCN1CCN(c2ncnc3[nH]c4ccc(O)cc4c23)CC1.

What is the InChIKey of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?

The InChIKey is ZWRMTBOAQRYOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2/c24-10-2-1-5-22-6-8-23(9-7-22)18-16-14-11-13(25)3-4-15(14)21-17(16)19-12-20-18/h3-4,11-12,24-25H,1-2,5-10H2,(H,19,20,21).

What are the key properties of 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol?

4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol has a molecular weight of 341.42 g/mol, XLogP of 1.71, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-hydroxybutyl)piperazin-1-yl]-9H-pyrimido[4,5-b]indol-6-ol is sourced from PubChem (CID 127024806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127024806 — identifiers, structure, computed properties (public domain)

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