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

C25H31N3O2S — CID 15947223

IUPAC17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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)CCN1CCn2c(c(C3CCCCC3)c3sc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C25H31N3O2S/c1-26(2)12-13-27-14-15-28-20-16-21(25(29)30)31-24(20)22(17-8-4-3-5-9-17)23(28)18-10-6-7-11-19(18)27/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3,(H,29,30)
InChIKeyOZTUDIYNYJFVRR-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.50
Rot. Bonds5

About 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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]-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 15947223) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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]-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 CID15947223
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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)CCN1CCn2c(c(C3CCCCC3)c3sc(C(=O)O)cc32)-c2ccccc21
InChIInChI=1S/C25H31N3O2S/c1-26(2)12-13-27-14-15-28-20-16-21(25(29)30)31-24(20)22(17-8-4-3-5-9-17)23(28)18-10-6-7-11-19(18)27/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3,(H,29,30)
InChIKeyOZTUDIYNYJFVRR-UHFFFAOYSA-N
XLogP5.50
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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]-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]-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 15947223) is 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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]-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]-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)CCN1CCn2c(c(C3CCCCC3)c3sc(C(=O)O)cc32)-c2ccccc21.
What is the InChIKey of 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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 OZTUDIYNYJFVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-26(2)12-13-27-14-15-28-20-16-21(25(29)30)31-24(20)22(17-8-4-3-5-9-17)23(28)18-10-6-7-11-19(18)27/h6-7,10-11,16-17H,3-5,8-9,12-15H2,1-2H3,(H,29,30).
What are the key properties of 17-cyclohexyl-8-[2-(dimethylamino)ethyl]-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]-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 437.61 g/mol, XLogP of 5.50, 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]-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 15947223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).