17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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

C25H29N3O3S — CID 15947221

IUPAC17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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
SMILESCN(C)CCN1C(=O)Cn2c(c(C3CCCCC3)c3sc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-26(2)12-13-27-18-11-7-6-10-17(18)23-22(16-8-4-3-5-9-16)24-19(28(23)15-21(27)29)14-20(32-24)25(30)31/h6-7,10-11,14,16H,3-5,8-9,12-13,15H2,1-2H3,(H,30,31)
InChIKeySFMHUNCACGXJNP-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.02
Rot. Bonds5

About 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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

17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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 (PubChem CID 15947221) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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.

Molecular Properties

Compound Name17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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
PubChem CID15947221
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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
SMILESCN(C)CCN1C(=O)Cn2c(c(C3CCCCC3)c3sc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C25H29N3O3S/c1-26(2)12-13-27-18-11-7-6-10-17(18)23-22(16-8-4-3-5-9-16)24-19(28(23)15-21(27)29)14-20(32-24)25(30)31/h6-7,10-11,14,16H,3-5,8-9,12-13,15H2,1-2H3,(H,30,31)
InChIKeySFMHUNCACGXJNP-UHFFFAOYSA-N
XLogP5.02
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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?
The IUPAC name of 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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 (CID 15947221) is 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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.
What is the SMILES notation for 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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?
The canonical SMILES for 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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 is CN(C)CCN1C(=O)Cn2c(c(C3CCCCC3)c3sc(C(=O)O)cc32)-c2ccccc21.
What is the InChIKey of 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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?
The InChIKey is SFMHUNCACGXJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-26(2)12-13-27-18-11-7-6-10-17(18)23-22(16-8-4-3-5-9-16)24-19(28(23)15-21(27)29)14-20(32-24)25(30)31/h6-7,10-11,14,16H,3-5,8-9,12-13,15H2,1-2H3,(H,30,31).
What are the key properties of 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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?
17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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 has a molecular weight of 451.59 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-9-oxo-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 is sourced from PubChem (CID 15947221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).