17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione

C29H36N4O5S — CID 59549009

IUPAC17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCCCN(C)S(=O)(=O)NC4=O)cc1
InChIInChI=1S/C29H36N4O5S/c1-32-17-7-6-16-30-26(34)19-33-25-18-22(29(35)31-39(32,36)37)12-15-24(25)27(20-8-4-3-5-9-20)28(33)21-10-13-23(38-2)14-11-21/h10-15,18,20H,3-9,16-17,19H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyYOLCBIVXUSHZAD-UHFFFAOYSA-N
MW552.70 g/mol
LogP4.18
Rot. Bonds3

About 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione

17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (PubChem CID 59549009) has the molecular formula C29H36N4O5S and a molecular weight of 552.70 g/mol. Its IUPAC name is 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione.

Molecular Properties

Compound Name17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
PubChem CID59549009
Molecular FormulaC29H36N4O5S
Molecular Weight552.70 g/mol
Exact Mass552.24
IUPAC Name17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione
SMILESCOc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCCCN(C)S(=O)(=O)NC4=O)cc1
InChIInChI=1S/C29H36N4O5S/c1-32-17-7-6-16-30-26(34)19-33-25-18-22(29(35)31-39(32,36)37)12-15-24(25)27(20-8-4-3-5-9-20)28(33)21-10-13-23(38-2)14-11-21/h10-15,18,20H,3-9,16-17,19H2,1-2H3,(H,30,34)(H,31,35)
InChIKeyYOLCBIVXUSHZAD-UHFFFAOYSA-N
XLogP4.18
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The IUPAC name of 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione (CID 59549009) is 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione.
What is the SMILES notation for 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The canonical SMILES for 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione is COc1ccc(-c2c(C3CCCCC3)c3ccc4cc3n2CC(=O)NCCCCN(C)S(=O)(=O)NC4=O)cc1.
What is the InChIKey of 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
The InChIKey is YOLCBIVXUSHZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O5S/c1-32-17-7-6-16-30-26(34)19-33-25-18-22(29(35)31-39(32,36)37)12-15-24(25)27(20-8-4-3-5-9-20)28(33)21-10-13-23(38-2)14-11-21/h10-15,18,20H,3-9,16-17,19H2,1-2H3,(H,30,34)(H,31,35).
What are the key properties of 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione?
17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione has a molecular weight of 552.70 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-cyclohexyl-18-(4-methoxyphenyl)-9-methyl-10,10-dioxo-10λ6-thia-1,4,9,11-tetrazatricyclo[11.5.2.016,19]icosa-13(20),14,16(19),17-tetraene-3,12-dione is sourced from PubChem (CID 59549009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).