N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide

C30H38N4O2 — CID 143862154

IUPACN-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)N1CCN(c2ccc(N3CCC(O)CC3)cc2)c2ccccc21
InChIInChI=1S/C30H38N4O2/c35-26-9-11-32(12-10-26)24-5-7-25(8-6-24)33-13-14-34(28-4-2-1-3-27(28)33)30(36)31-29-22-16-20-15-21(18-22)19-23(29)17-20/h1-8,20-23,26,29,35H,9-19H2,(H,31,36)
InChIKeyTZHFJBGSAILZJS-UHFFFAOYSA-N
MW486.66 g/mol
LogP5.14
Rot. Bonds3

About N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide

N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 143862154) has the molecular formula C30H38N4O2 and a molecular weight of 486.66 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID143862154
Molecular FormulaC30H38N4O2
Molecular Weight486.66 g/mol
Exact Mass486.30
IUPAC NameN-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(NC1C2CC3CC(C2)CC1C3)N1CCN(c2ccc(N3CCC(O)CC3)cc2)c2ccccc21
InChIInChI=1S/C30H38N4O2/c35-26-9-11-32(12-10-26)24-5-7-25(8-6-24)33-13-14-34(28-4-2-1-3-27(28)33)30(36)31-29-22-16-20-15-21(18-22)19-23(29)17-20/h1-8,20-23,26,29,35H,9-19H2,(H,31,36)
InChIKeyTZHFJBGSAILZJS-UHFFFAOYSA-N
XLogP5.14
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 143862154) is N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is O=C(NC1C2CC3CC(C2)CC1C3)N1CCN(c2ccc(N3CCC(O)CC3)cc2)c2ccccc21.
What is the InChIKey of N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is TZHFJBGSAILZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O2/c35-26-9-11-32(12-10-26)24-5-7-25(8-6-24)33-13-14-34(28-4-2-1-3-27(28)33)30(36)31-29-22-16-20-15-21(18-22)19-23(29)17-20/h1-8,20-23,26,29,35H,9-19H2,(H,31,36).
What are the key properties of N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 486.66 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 143862154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).