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

C26H38N4O3 — CID 67468040

IUPACN-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(C2CCOCC2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C26H38N4O3/c1-17-16-29(21-5-9-33-10-6-21)7-8-30(17)23-4-2-3-22(27-23)25(31)28-24-19-11-18-12-20(24)15-26(32,13-18)14-19/h2-4,17-21,24,32H,5-16H2,1H3,(H,28,31)/t17-,18?,19?,20?,24?,26?/m1/s1
InChIKeyWCTNZRRAWAVJBK-BJTMYEOFSA-N
MW454.62 g/mol
LogP2.44
Rot. Bonds4

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

N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 67468040) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide
PubChem CID67468040
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(C2CCOCC2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C26H38N4O3/c1-17-16-29(21-5-9-33-10-6-21)7-8-30(17)23-4-2-3-22(27-23)25(31)28-24-19-11-18-12-20(24)15-26(32,13-18)14-19/h2-4,17-21,24,32H,5-16H2,1H3,(H,28,31)/t17-,18?,19?,20?,24?,26?/m1/s1
InChIKeyWCTNZRRAWAVJBK-BJTMYEOFSA-N
XLogP2.44
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide (CID 67468040) is N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide is C[C@@H]1CN(C2CCOCC2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is WCTNZRRAWAVJBK-BJTMYEOFSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-17-16-29(21-5-9-33-10-6-21)7-8-30(17)23-4-2-3-22(27-23)25(31)28-24-19-11-18-12-20(24)15-26(32,13-18)14-19/h2-4,17-21,24,32H,5-16H2,1H3,(H,28,31)/t17-,18?,19?,20?,24?,26?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 454.62 g/mol, XLogP of 2.44, 4 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)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 67468040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).