2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid

C31H39N5O6S — CID 58102040

IUPAC2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(O)(C6)C5)c4ccccc43)cc2)CC1
InChIInChI=1S/C31H39N5O6S/c37-28(38)20-43(41,42)34-11-9-33(10-12-34)24-5-7-25(8-6-24)35-13-14-36(27-4-2-1-3-26(27)35)30(39)32-29-22-15-21-16-23(29)19-31(40,17-21)18-22/h1-8,21-23,29,40H,9-20H2,(H,32,39)(H,37,38)
InChIKeyBOXFAOPLQQBECS-UHFFFAOYSA-N
MW609.75 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid

2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid (PubChem CID 58102040) has the molecular formula C31H39N5O6S and a molecular weight of 609.75 g/mol. Its IUPAC name is 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid
PubChem CID58102040
Molecular FormulaC31H39N5O6S
Molecular Weight609.75 g/mol
Exact Mass609.26
IUPAC Name2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid
SMILESO=C(O)CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(O)(C6)C5)c4ccccc43)cc2)CC1
InChIInChI=1S/C31H39N5O6S/c37-28(38)20-43(41,42)34-11-9-33(10-12-34)24-5-7-25(8-6-24)35-13-14-36(27-4-2-1-3-26(27)35)30(39)32-29-22-15-21-16-23(29)19-31(40,17-21)18-22/h1-8,21-23,29,40H,9-20H2,(H,32,39)(H,37,38)
InChIKeyBOXFAOPLQQBECS-UHFFFAOYSA-N
XLogP2.83
TPSA133.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.75
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid?
The IUPAC name of 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid (CID 58102040) is 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid?
The canonical SMILES for 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid is O=C(O)CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(O)(C6)C5)c4ccccc43)cc2)CC1.
What is the InChIKey of 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid?
The InChIKey is BOXFAOPLQQBECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O6S/c37-28(38)20-43(41,42)34-11-9-33(10-12-34)24-5-7-25(8-6-24)35-13-14-36(27-4-2-1-3-26(27)35)30(39)32-29-22-15-21-16-23(29)19-31(40,17-21)18-22/h1-8,21-23,29,40H,9-20H2,(H,32,39)(H,37,38).
What are the key properties of 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid?
2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid has a molecular weight of 609.75 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid is sourced from PubChem (CID 58102040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).