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

C29H39N5O2 — CID 67468551

IUPAC6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(N(C)C)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H39N5O2/c1-19-18-33(24-9-7-23(8-10-24)32(2)3)11-12-34(19)26-6-4-5-25(30-26)28(35)31-27-21-13-20-14-22(27)17-29(36,15-20)16-21/h4-10,19-22,27,36H,11-18H2,1-3H3,(H,31,35)/t19-,20?,21?,22?,27?,29?/m1/s1
InChIKeyHLDFBCYYTDFIJE-ADYOOULISA-N
MW489.66 g/mol
LogP3.53
Rot. Bonds5

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

6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (PubChem CID 67468551) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
PubChem CID67468551
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(N(C)C)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H39N5O2/c1-19-18-33(24-9-7-23(8-10-24)32(2)3)11-12-34(19)26-6-4-5-25(30-26)28(35)31-27-21-13-20-14-22(27)17-29(36,15-20)16-21/h4-10,19-22,27,36H,11-18H2,1-3H3,(H,31,35)/t19-,20?,21?,22?,27?,29?/m1/s1
InChIKeyHLDFBCYYTDFIJE-ADYOOULISA-N
XLogP3.53
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The IUPAC name of 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide (CID 67468551) is 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is C[C@@H]1CN(c2ccc(N(C)C)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
The InChIKey is HLDFBCYYTDFIJE-ADYOOULISA-N. The full InChI is InChI=1S/C29H39N5O2/c1-19-18-33(24-9-7-23(8-10-24)32(2)3)11-12-34(19)26-6-4-5-25(30-26)28(35)31-27-21-13-20-14-22(27)17-29(36,15-20)16-21/h4-10,19-22,27,36H,11-18H2,1-3H3,(H,31,35)/t19-,20?,21?,22?,27?,29?/m1/s1.
What are the key properties of 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide?
6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-[4-(dimethylamino)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide is sourced from PubChem (CID 67468551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).