18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione

C29H36N4O4S — CID 59549091

IUPAC18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
SMILESCN1CCCCCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C29H36N4O4S/c1-32-18-10-4-9-17-30-26(34)20-33-25-19-23(29(35)31-38(32,36)37)15-16-24(25)27(21-11-5-2-6-12-21)28(33)22-13-7-3-8-14-22/h3,7-8,13-16,19,21H,2,4-6,9-12,17-18,20H2,1H3,(H,30,34)(H,31,35)
InChIKeyUITMBDBAZMQIJF-UHFFFAOYSA-N
MW536.70 g/mol
LogP4.56
Rot. Bonds2

About 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione

18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione (PubChem CID 59549091) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione.

Molecular Properties

Compound Name18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
PubChem CID59549091
Molecular FormulaC29H36N4O4S
Molecular Weight536.70 g/mol
Exact Mass536.25
IUPAC Name18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione
SMILESCN1CCCCCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O
InChIInChI=1S/C29H36N4O4S/c1-32-18-10-4-9-17-30-26(34)20-33-25-19-23(29(35)31-38(32,36)37)15-16-24(25)27(21-11-5-2-6-12-21)28(33)22-13-7-3-8-14-22/h3,7-8,13-16,19,21H,2,4-6,9-12,17-18,20H2,1H3,(H,30,34)(H,31,35)
InChIKeyUITMBDBAZMQIJF-UHFFFAOYSA-N
XLogP4.56
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
The IUPAC name of 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione (CID 59549091) is 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione.
What is the SMILES notation for 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
The canonical SMILES for 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione is CN1CCCCCNC(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(cc32)C(=O)NS1(=O)=O.
What is the InChIKey of 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
The InChIKey is UITMBDBAZMQIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-32-18-10-4-9-17-30-26(34)20-33-25-19-23(29(35)31-38(32,36)37)15-16-24(25)27(21-11-5-2-6-12-21)28(33)22-13-7-3-8-14-22/h3,7-8,13-16,19,21H,2,4-6,9-12,17-18,20H2,1H3,(H,30,34)(H,31,35).
What are the key properties of 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione?
18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione has a molecular weight of 536.70 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-cyclohexyl-10-methyl-11,11-dioxo-19-phenyl-11λ6-thia-1,4,10,12-tetrazatricyclo[12.5.2.017,20]henicosa-14(21),15,17(20),18-tetraene-3,13-dione is sourced from PubChem (CID 59549091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).