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

C30H40N4O3 — CID 67464068

IUPACN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C30H40N4O3/c1-19-18-33(24-9-7-23(8-10-24)29(2,3)36)11-12-34(19)26-6-4-5-25(31-26)28(35)32-27-21-13-20-14-22(27)17-30(37,15-20)16-21/h4-10,19-22,27,36-37H,11-18H2,1-3H3,(H,32,35)/t19-,20?,21?,22?,27?,30?/m1/s1
InChIKeyMFRDWNHZMWWHID-OUGCDNELSA-N
MW504.68 g/mol
LogP3.69
Rot. Bonds5

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

N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 67464068) has the molecular formula C30H40N4O3 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
PubChem CID67464068
Molecular FormulaC30H40N4O3
Molecular Weight504.68 g/mol
Exact Mass504.31
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C30H40N4O3/c1-19-18-33(24-9-7-23(8-10-24)29(2,3)36)11-12-34(19)26-6-4-5-25(31-26)28(35)32-27-21-13-20-14-22(27)17-30(37,15-20)16-21/h4-10,19-22,27,36-37H,11-18H2,1-3H3,(H,32,35)/t19-,20?,21?,22?,27?,30?/m1/s1
InChIKeyMFRDWNHZMWWHID-OUGCDNELSA-N
XLogP3.69
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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
6-[4-(4-aminophenyl)piperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyridine-2-carboxamide
CID 54590875
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
N-(5-hydroxy-2-adamantyl)-6-[(2R)-2-methyl-4-[4-(methylcarbamoyl)phenyl]piperazin-1-yl]pyridine-2-carboxamide
CID 54591293
N-(5-hydroxy-2-adamantyl)-6-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]pyridine-2-carboxamide
CID 54591749
N-(5-hydroxy-2-adamantyl)-6-piperidin-1-ylpyridine-2-carboxamide
CID 54591819
N-(5-hydroxy-2-adamantyl)-6-(4-hydroxy-4-methylpiperidin-1-yl)pyridine-2-carboxamide
CID 54591821

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (CID 67464068) is N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is C[C@@H]1CN(c2ccc(C(C)(C)O)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is MFRDWNHZMWWHID-OUGCDNELSA-N. The full InChI is InChI=1S/C30H40N4O3/c1-19-18-33(24-9-7-23(8-10-24)29(2,3)36)11-12-34(19)26-6-4-5-25(31-26)28(35)32-27-21-13-20-14-22(27)17-30(37,15-20)16-21/h4-10,19-22,27,36-37H,11-18H2,1-3H3,(H,32,35)/t19-,20?,21?,22?,27?,30?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 504.68 g/mol, XLogP of 3.69, 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)-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 67464068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).