19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C31H40N4O5S — CID 67344575

IUPAC19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESNS(=O)(=O)N1CCN(CCCC2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C31H40N4O5S/c32-41(38,39)34-17-15-33(16-18-34)14-6-7-22-20-35-27-19-24(31(36)37)12-13-25(27)29(23-8-2-1-3-9-23)30(35)26-10-4-5-11-28(26)40-21-22/h4-5,10-13,19,22-23H,1-3,6-9,14-18,20-21H2,(H,36,37)(H2,32,38,39)
InChIKeyAAGDRAUTVUJGRT-UHFFFAOYSA-N
MW580.75 g/mol
LogP4.66
Rot. Bonds7

About 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 67344575) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID67344575
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC Name19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESNS(=O)(=O)N1CCN(CCCC2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C31H40N4O5S/c32-41(38,39)34-17-15-33(16-18-34)14-6-7-22-20-35-27-19-24(31(36)37)12-13-25(27)29(23-8-2-1-3-9-23)30(35)26-10-4-5-11-28(26)40-21-22/h4-5,10-13,19,22-23H,1-3,6-9,14-18,20-21H2,(H,36,37)(H2,32,38,39)
InChIKeyAAGDRAUTVUJGRT-UHFFFAOYSA-N
XLogP4.66
TPSA118.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Related Compounds

19-cyclohexyl-10-[methyl-[2-(methylamino)ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994521
19-cyclohexyl-10-(2-methoxyethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
CID 50994448
methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 50994751
methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68507210
methyl (10S)-19-cyclohexyl-10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674899
21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
CID 59142833
2-[[(10S)-15-carboxy-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaen-10-yl]oxy]ethyl-dimethylazanium;2,2,2-trifluoroacetate
CID 68509110
methyl 19-cyclohexyl-10-[2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]ethyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343754
(4'S,10R)-19-cyclohexyl-4'-(dimethylamino)spiro[8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-10,2'-oxolane]-15-carboxylic acid
CID 46843091
tert-butyl 4-[[(10R)-10-[2-chloroethyl(methyl)amino]-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carbonyl]sulfamoyl]piperazine-1-carboxylate
CID 67345394
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate
CID 91592150

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 67344575) is 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is NS(=O)(=O)N1CCN(CCCC2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1.
What is the InChIKey of 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is AAGDRAUTVUJGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S/c32-41(38,39)34-17-15-33(16-18-34)14-6-7-22-20-35-27-19-24(31(36)37)12-13-25(27)29(23-8-2-1-3-9-23)30(35)26-10-4-5-11-28(26)40-21-22/h4-5,10-13,19,22-23H,1-3,6-9,14-18,20-21H2,(H,36,37)(H2,32,38,39).
What are the key properties of 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 580.75 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-[3-(4-sulfamoylpiperazin-1-yl)propyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 67344575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).