6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

C26H33N5O2 — CID 54590875

IUPAC6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESNc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1
InChIInChI=1S/C26H33N5O2/c27-20-4-6-21(7-5-20)30-8-10-31(11-9-30)23-3-1-2-22(28-23)25(32)29-24-18-12-17-13-19(24)16-26(33,14-17)15-18/h1-7,17-19,24,33H,8-16,27H2,(H,29,32)
InChIKeyBXDQWRAXYQGLGJ-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.66
Rot. Bonds4

About 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide

6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 54590875) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
PubChem CID54590875
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESNc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1
InChIInChI=1S/C26H33N5O2/c27-20-4-6-21(7-5-20)30-8-10-31(11-9-30)23-3-1-2-22(28-23)25(32)29-24-18-12-17-13-19(24)16-26(33,14-17)15-18/h1-7,17-19,24,33H,8-16,27H2,(H,29,32)
InChIKeyBXDQWRAXYQGLGJ-UHFFFAOYSA-N
XLogP2.66
TPSA94.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The IUPAC name of 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 54590875) is 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is Nc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1.
What is the InChIKey of 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The InChIKey is BXDQWRAXYQGLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c27-20-4-6-21(7-5-20)30-8-10-31(11-9-30)23-3-1-2-22(28-23)25(32)29-24-18-12-17-13-19(24)16-26(33,14-17)15-18/h1-7,17-19,24,33H,8-16,27H2,(H,29,32).
What are the key properties of 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 54590875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).