17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride

C29H38Cl2N4O3S — CID 11671571

IUPAC17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride
SMILESCCN1CCN(C(=O)CN2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C29H36N4O3S.2ClH/c1-2-30-12-14-31(15-13-30)25(34)19-32-16-17-33-23-18-24(29(35)36)37-28(23)26(20-8-4-3-5-9-20)27(33)21-10-6-7-11-22(21)32;;/h6-7,10-11,18,20H,2-5,8-9,12-17,19H2,1H3,(H,35,36);2*1H
InChIKeySFIZKMXJBIQBMU-UHFFFAOYSA-N
MW593.62 g/mol
LogP5.94
Rot. Bonds5

About 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride

17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride (PubChem CID 11671571) has the molecular formula C29H38Cl2N4O3S and a molecular weight of 593.62 g/mol. Its IUPAC name is 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride
PubChem CID11671571
Molecular FormulaC29H38Cl2N4O3S
Molecular Weight593.62 g/mol
Exact Mass592.20
IUPAC Name17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride
SMILESCCN1CCN(C(=O)CN2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc32)CC1.Cl.Cl
InChIInChI=1S/C29H36N4O3S.2ClH/c1-2-30-12-14-31(15-13-30)25(34)19-32-16-17-33-23-18-24(29(35)36)37-28(23)26(20-8-4-3-5-9-20)27(33)21-10-6-7-11-22(21)32;;/h6-7,10-11,18,20H,2-5,8-9,12-17,19H2,1H3,(H,35,36);2*1H
InChIKeySFIZKMXJBIQBMU-UHFFFAOYSA-N
XLogP5.94
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
CID 11635900
13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid;methyl 13-cyclohexyl-5-(2-oxo-2-thiomorpholin-4-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylate;hydrochloride
CID 159584879
methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate
CID 11533512
methyl 17-cyclohexyl-5-ethoxy-8-methyl-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679061
1-[13-cyclohexyl-5-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl]ethanone
CID 143093716
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
3-cyclohexyl-13-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-18-(4-methyl-2-pyridinyl)-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 25267771
5-[2-(4-aminopiperidin-1-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 154546921
6-cyclohexyl-4-[(1-hydroxypyridin-1-ium-4-yl)methyl]-5-phenylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 159029330
methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679065
3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid
CID 59664839
methyl 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105

Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride?
The IUPAC name of 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride (CID 11671571) is 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride.
What is the SMILES notation for 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride?
The canonical SMILES for 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride is CCN1CCN(C(=O)CN2CCn3c(c(C4CCCCC4)c4sc(C(=O)O)cc43)-c3ccccc32)CC1.Cl.Cl.
What is the InChIKey of 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride?
The InChIKey is SFIZKMXJBIQBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3S.2ClH/c1-2-30-12-14-31(15-13-30)25(34)19-32-16-17-33-23-18-24(29(35)36)37-28(23)26(20-8-4-3-5-9-20)27(33)21-10-6-7-11-22(21)32;;/h6-7,10-11,18,20H,2-5,8-9,12-17,19H2,1H3,(H,35,36);2*1H.
What are the key properties of 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride?
17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride has a molecular weight of 593.62 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride is sourced from PubChem (CID 11671571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).