N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide

C31H41N5O5S — CID 58102042

IUPACN-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)CCO)CC3)cc2)c2ccccc21
InChIInChI=1S/C31H41N5O5S/c37-15-16-42(40,41)34-11-9-33(10-12-34)25-5-7-26(8-6-25)35-13-14-36(28-4-2-1-3-27(28)35)30(38)32-29-23-17-22-18-24(29)21-31(39,19-22)20-23/h1-8,22-24,29,37,39H,9-21H2,(H,32,38)
InChIKeyMTIKPGQCWGTDAJ-UHFFFAOYSA-N
MW595.77 g/mol
LogP2.74
Rot. Bonds6

About N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide

N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 58102042) has the molecular formula C31H41N5O5S and a molecular weight of 595.77 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID58102042
Molecular FormulaC31H41N5O5S
Molecular Weight595.77 g/mol
Exact Mass595.28
IUPAC NameN-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)CCO)CC3)cc2)c2ccccc21
InChIInChI=1S/C31H41N5O5S/c37-15-16-42(40,41)34-11-9-33(10-12-34)25-5-7-26(8-6-25)35-13-14-36(28-4-2-1-3-27(28)35)30(38)32-29-23-17-22-18-24(29)21-31(39,19-22)20-23/h1-8,22-24,29,37,39H,9-21H2,(H,32,38)
InChIKeyMTIKPGQCWGTDAJ-UHFFFAOYSA-N
XLogP2.74
TPSA116.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.77
LogP ≤ 52.74
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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Related Compounds

2-[4-[4-[4-[(5-hydroxy-2-adamantyl)carbamoyl]-2,3-dihydroquinoxalin-1-yl]phenyl]piperazin-1-yl]sulfonylacetic acid
CID 58102040
N-[(1S,3R)-5-hydroxy-2-adamantyl]-4-[4-(2-methylsulfonyl-2,7-diazaspiro[4.4]nonan-7-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863322
(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid
CID 66863284
N-(2-adamantyl)-4-[4-(4-hydroxypiperidin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 143862154
N-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 59658107
N-[(1R,3S)-5-carbamoyl-2-adamantyl]-4-[6-(4-cyclopropylsulfonylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863487
N-(5-carbamoyl-2-adamantyl)-4-[3-methyl-5-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 77198748
5-fluoro-N-(5-hydroxy-2-adamantyl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 25134134
tert-butyl 4-[4-[4-(2-methoxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxylate
CID 66863434
N-[(1S,3R)-5-carbamoyl-2-adamantyl]-4-[5-[4-[(2,2-difluorocyclopropyl)methyl]piperazin-1-yl]-2-pyridinyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863810
ethyl 2-[4-[6-[4-[[(1R,3S)-5-carbamoyl-2-adamantyl]carbamoyl]-2,3-dihydroquinoxalin-1-yl]-3-pyridinyl]piperazin-1-yl]-2-methylpropanoate
CID 66863020
4-[5-(4-tert-butylpiperidin-1-yl)-2-pyridinyl]-N-[(1R,3S)-5-carbamoyl-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 66863163

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 58102042) is N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)N1CCN(c2ccc(N3CCN(S(=O)(=O)CCO)CC3)cc2)c2ccccc21.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is MTIKPGQCWGTDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5S/c37-15-16-42(40,41)34-11-9-33(10-12-34)25-5-7-26(8-6-25)35-13-14-36(28-4-2-1-3-27(28)35)30(38)32-29-23-17-22-18-24(29)21-31(39,19-22)20-23/h1-8,22-24,29,37,39H,9-21H2,(H,32,38).
What are the key properties of N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide?
N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 595.77 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-4-[4-[4-(2-hydroxyethylsulfonyl)piperazin-1-yl]phenyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 58102042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).