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

C30H38N4O3 — CID 67463119

IUPACN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C3(O)CC3)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C30H38N4O3/c1-19-18-33(24-7-5-23(6-8-24)30(37)9-10-30)11-12-34(19)26-4-2-3-25(31-26)28(35)32-27-21-13-20-14-22(27)17-29(36,15-20)16-21/h2-8,19-22,27,36-37H,9-18H2,1H3,(H,32,35)/t19-,20?,21?,22?,27?,29?/m1/s1
InChIKeyRCSGSCSVGBGYCM-ADYOOULISA-N
MW502.66 g/mol
LogP3.45
Rot. Bonds5

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

N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (PubChem CID 67463119) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
PubChem CID67463119
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC NameN-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide
SMILESC[C@@H]1CN(c2ccc(C3(O)CC3)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C30H38N4O3/c1-19-18-33(24-7-5-23(6-8-24)30(37)9-10-30)11-12-34(19)26-4-2-3-25(31-26)28(35)32-27-21-13-20-14-22(27)17-29(36,15-20)16-21/h2-8,19-22,27,36-37H,9-18H2,1H3,(H,32,35)/t19-,20?,21?,22?,27?,29?/m1/s1
InChIKeyRCSGSCSVGBGYCM-ADYOOULISA-N
XLogP3.45
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.66
LogP ≤ 53.45
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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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide (CID 67463119) is N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is C[C@@H]1CN(c2ccc(C3(O)CC3)cc2)CCN1c1cccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
The InChIKey is RCSGSCSVGBGYCM-ADYOOULISA-N. The full InChI is InChI=1S/C30H38N4O3/c1-19-18-33(24-7-5-23(6-8-24)30(37)9-10-30)11-12-34(19)26-4-2-3-25(31-26)28(35)32-27-21-13-20-14-22(27)17-29(36,15-20)16-21/h2-8,19-22,27,36-37H,9-18H2,1H3,(H,32,35)/t19-,20?,21?,22?,27?,29?/m1/s1.
What are the key properties of N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide?
N-(5-hydroxy-2-adamantyl)-6-[(2R)-4-[4-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 3.45, 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-(1-hydroxycyclopropyl)phenyl]-2-methylpiperazin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 67463119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).