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

C29H37N5O3 — CID 54591293

IUPACN-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1
InChIInChI=1S/C29H37N5O3/c1-18-17-33(23-8-6-20(7-9-23)27(35)30-2)10-11-34(18)25-5-3-4-24(31-25)28(36)32-26-21-12-19-13-22(26)16-29(37,14-19)15-21/h3-9,18-19,21-22,26,37H,10-17H2,1-2H3,(H,30,35)(H,32,36)/t18-,19?,21?,22?,26?,29?/m1/s1
InChIKeyNFDSSHSMSUYGFI-IZDCNSEISA-N
MW503.65 g/mol
LogP2.83
Rot. Bonds5

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

N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide (PubChem CID 54591293) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
PubChem CID54591293
Molecular FormulaC29H37N5O3
Molecular Weight503.65 g/mol
Exact Mass503.29
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(c3cccc(C(=O)NC4C5CC6CC4CC(O)(C6)C5)n3)[C@H](C)C2)cc1
InChIInChI=1S/C29H37N5O3/c1-18-17-33(23-8-6-20(7-9-23)27(35)30-2)10-11-34(18)25-5-3-4-24(31-25)28(36)32-26-21-12-19-13-22(26)16-29(37,14-19)15-21/h3-9,18-19,21-22,26,37H,10-17H2,1-2H3,(H,30,35)(H,32,36)/t18-,19?,21?,22?,26?,29?/m1/s1
InChIKeyNFDSSHSMSUYGFI-IZDCNSEISA-N
XLogP2.83
TPSA97.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.65
LogP ≤ 52.83
H-Bond Donors ≤ 53
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-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide (CID 54591293) is N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(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)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is NFDSSHSMSUYGFI-IZDCNSEISA-N. The full InChI is InChI=1S/C29H37N5O3/c1-18-17-33(23-8-6-20(7-9-23)27(35)30-2)10-11-34(18)25-5-3-4-24(31-25)28(36)32-26-21-12-19-13-22(26)16-29(37,14-19)15-21/h3-9,18-19,21-22,26,37H,10-17H2,1-2H3,(H,30,35)(H,32,36)/t18-,19?,21?,22?,26?,29?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 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-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 54591293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).