(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid

C31H39N5O5S — CID 66863284

IUPAC(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6C[C@H]4CC(C(=O)O)(C6)C5)c4ccccc43)cc2)CC1
InChIInChI=1S/C31H39N5O5S/c1-42(40,41)34-12-10-33(11-13-34)24-6-8-25(9-7-24)35-14-15-36(27-5-3-2-4-26(27)35)30(39)32-28-22-16-21-17-23(28)20-31(18-21,19-22)29(37)38/h2-9,21-23,28H,10-20H2,1H3,(H,32,39)(H,37,38)/t21?,22-,23?,28?,31?/m0/s1
InChIKeyWSNRWZGIOYIYDG-ZTZBHBBQSA-N
MW593.75 g/mol
LogP3.72
Rot. Bonds5

About (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid

(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid (PubChem CID 66863284) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid
PubChem CID66863284
Molecular FormulaC31H39N5O5S
Molecular Weight593.75 g/mol
Exact Mass593.27
IUPAC Name(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6C[C@H]4CC(C(=O)O)(C6)C5)c4ccccc43)cc2)CC1
InChIInChI=1S/C31H39N5O5S/c1-42(40,41)34-12-10-33(11-13-34)24-6-8-25(9-7-24)35-14-15-36(27-5-3-2-4-26(27)35)30(39)32-28-22-16-21-17-23(28)20-31(18-21,19-22)29(37)38/h2-9,21-23,28H,10-20H2,1H3,(H,32,39)(H,37,38)/t21?,22-,23?,28?,31?/m0/s1
InChIKeyWSNRWZGIOYIYDG-ZTZBHBBQSA-N
XLogP3.72
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.75
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid?
The IUPAC name of (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid (CID 66863284) is (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid?
The canonical SMILES for (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid is CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6C[C@H]4CC(C(=O)O)(C6)C5)c4ccccc43)cc2)CC1.
What is the InChIKey of (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid?
The InChIKey is WSNRWZGIOYIYDG-ZTZBHBBQSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-42(40,41)34-12-10-33(11-13-34)24-6-8-25(9-7-24)35-14-15-36(27-5-3-2-4-26(27)35)30(39)32-28-22-16-21-17-23(28)20-31(18-21,19-22)29(37)38/h2-9,21-23,28H,10-20H2,1H3,(H,32,39)(H,37,38)/t21?,22-,23?,28?,31?/m0/s1.
What are the key properties of (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid?
(3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid has a molecular weight of 593.75 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxaline-1-carbonyl]amino]adamantane-1-carboxylic acid is sourced from PubChem (CID 66863284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).