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

C27H34N4O2 — CID 54592060

IUPACN-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide
SMILESCc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1
InChIInChI=1S/C27H34N4O2/c1-18-5-7-22(8-6-18)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-20-13-19-14-21(25)17-27(33,15-19)16-20/h2-8,19-21,25,33H,9-17H2,1H3,(H,29,32)
InChIKeyLAVSZVYQGPKDEP-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.39
Rot. Bonds4

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

N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 54592060) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide
PubChem CID54592060
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide
SMILESCc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1
InChIInChI=1S/C27H34N4O2/c1-18-5-7-22(8-6-18)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-20-13-19-14-21(25)17-27(33,15-19)16-20/h2-8,19-21,25,33H,9-17H2,1H3,(H,29,32)
InChIKeyLAVSZVYQGPKDEP-UHFFFAOYSA-N
XLogP3.39
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-carbamoylphenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 67465189
HSD Inhibitor 23
CID 11634114
N-[(E)-5-hydroxy-2-adamantyl]-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propionamide
CID 11676805
(R)-N-[(E)-5-hydroxy-2-adamantyl]-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propionamide
CID 44418859
6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590875
N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 54590876
6-[4-(4-cyano-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590877
6-[4-(2-chloro-4-cyanophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590878
6-[4-(4-carbamoyl-3-fluorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590965
6-[4-(4-carbamoyl-2-chlorophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590966
6-[4-(5-cyano-2-pyridinyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54591053
N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 54591214

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide (CID 54592060) is N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide is Cc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)CC2)cc1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is LAVSZVYQGPKDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18-5-7-22(8-6-18)30-9-11-31(12-10-30)24-4-2-3-23(28-24)26(32)29-25-20-13-19-14-21(25)17-27(33,15-19)16-20/h2-8,19-21,25,33H,9-17H2,1H3,(H,29,32).
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 446.60 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-6-[4-(4-methylphenyl)piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 54592060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).