N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

C29H38N6O4S — CID 73356464

IUPACN-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C29H38N6O4S/c1-40(38,39)33-10-8-32(9-11-33)23-6-7-26(30-19-23)34-12-13-35(25-5-3-2-4-24(25)34)28(36)31-27-21-14-20-15-22(27)18-29(37,16-20)17-21/h2-7,19-22,27,37H,8-18H2,1H3,(H,31,36)
InChIKeyYVNBAAQRRIKOJV-UHFFFAOYSA-N
MW566.73 g/mol
LogP2.77
Rot. Bonds4

About N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide

N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 73356464) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID73356464
Molecular FormulaC29H38N6O4S
Molecular Weight566.73 g/mol
Exact Mass566.27
IUPAC NameN-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C29H38N6O4S/c1-40(38,39)33-10-8-32(9-11-33)23-6-7-26(30-19-23)34-12-13-35(25-5-3-2-4-24(25)34)28(36)31-27-21-14-20-15-22(27)18-29(37,16-20)17-21/h2-7,19-22,27,37H,8-18H2,1H3,(H,31,36)
InChIKeyYVNBAAQRRIKOJV-UHFFFAOYSA-N
XLogP2.77
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 73356464) is N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(O)(C6)C5)c4ccccc43)nc2)CC1.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is YVNBAAQRRIKOJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-40(38,39)33-10-8-32(9-11-33)23-6-7-26(30-19-23)34-12-13-35(25-5-3-2-4-24(25)34)28(36)31-27-21-14-20-15-22(27)18-29(37,16-20)17-21/h2-7,19-22,27,37H,8-18H2,1H3,(H,31,36).
What are the key properties of N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide?
N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-4-[5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 73356464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).