N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide

C28H36N4O3 — CID 54591214

IUPACN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCOc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1
InChIInChI=1S/C28H36N4O3/c1-18-17-31(22-6-8-23(35-2)9-7-22)10-11-32(18)25-5-3-4-24(29-25)27(33)30-26-20-12-19-13-21(26)16-28(34,14-19)15-20/h3-9,18-21,26,34H,10-17H2,1-2H3,(H,30,33)/t18-,19?,20?,21?,26?,28?/m1/s1
InChIKeyQEUUTZRJSPEIHG-WHPWKXGYSA-N
MW476.62 g/mol
LogP3.47
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide

N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 54591214) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
PubChem CID54591214
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESCOc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1
InChIInChI=1S/C28H36N4O3/c1-18-17-31(22-6-8-23(35-2)9-7-22)10-11-32(18)25-5-3-4-24(29-25)27(33)30-26-20-12-19-13-21(26)16-28(34,14-19)15-20/h3-9,18-21,26,34H,10-17H2,1-2H3,(H,30,33)/t18-,19?,20?,21?,26?,28?/m1/s1
InChIKeyQEUUTZRJSPEIHG-WHPWKXGYSA-N
XLogP3.47
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide (CID 54591214) is N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide is COc1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is QEUUTZRJSPEIHG-WHPWKXGYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-18-17-31(22-6-8-23(35-2)9-7-22)10-11-32(18)25-5-3-4-24(29-25)27(33)30-26-20-12-19-13-21(26)16-28(34,14-19)15-20/h3-9,18-21,26,34H,10-17H2,1-2H3,(H,30,33)/t18-,19?,20?,21?,26?,28?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-(4-methoxyphenyl)-2-methylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 54591214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).