23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

C31H35ClN4O4S — CID 58244856

IUPAC23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCN1CCCCCNC(=O)C2=Cc3ccc(Cl)cc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS1(=O)=O
InChIInChI=1S/C31H35ClN4O4S/c1-35-15-7-3-6-14-33-30(37)23-16-21-10-12-24(32)18-26(21)29-28(20-8-4-2-5-9-20)25-13-11-22(17-27(25)36(29)19-23)31(38)34-41(35,39)40/h10-13,16-18,20H,2-9,14-15,19H2,1H3,(H,33,37)(H,34,38)
InChIKeyZIKZKHLOSYZXCA-UHFFFAOYSA-N
MW595.17 g/mol
LogP5.61
Rot. Bonds1

About 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione

23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (PubChem CID 58244856) has the molecular formula C31H35ClN4O4S and a molecular weight of 595.17 g/mol. Its IUPAC name is 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.

Molecular Properties

Compound Name23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
PubChem CID58244856
Molecular FormulaC31H35ClN4O4S
Molecular Weight595.17 g/mol
Exact Mass594.21
IUPAC Name23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione
SMILESCN1CCCCCNC(=O)C2=Cc3ccc(Cl)cc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS1(=O)=O
InChIInChI=1S/C31H35ClN4O4S/c1-35-15-7-3-6-14-33-30(37)23-16-21-10-12-24(32)18-26(21)29-28(20-8-4-2-5-9-20)25-13-11-22(17-27(25)36(29)19-23)31(38)34-41(35,39)40/h10-13,16-18,20H,2-9,14-15,19H2,1H3,(H,33,37)(H,34,38)
InChIKeyZIKZKHLOSYZXCA-UHFFFAOYSA-N
XLogP5.61
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.17
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The IUPAC name of 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione (CID 58244856) is 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione.
What is the SMILES notation for 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The canonical SMILES for 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is CN1CCCCCNC(=O)C2=Cc3ccc(Cl)cc3-c3c(C4CCCCC4)c4ccc(cc4n3C2)C(=O)NS1(=O)=O.
What is the InChIKey of 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
The InChIKey is ZIKZKHLOSYZXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClN4O4S/c1-35-15-7-3-6-14-33-30(37)23-16-21-10-12-24(32)18-26(21)29-28(20-8-4-2-5-9-20)25-13-11-22(17-27(25)36(29)19-23)31(38)34-41(35,39)40/h10-13,16-18,20H,2-9,14-15,19H2,1H3,(H,33,37)(H,34,38).
What are the key properties of 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione?
23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione has a molecular weight of 595.17 g/mol, XLogP of 5.61, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 23-chloro-28-cyclohexyl-10-methyl-9,9-dioxo-9λ6-thia-1,8,10,16-tetrazapentacyclo[16.8.1.12,6.13,26.020,25]nonacosa-2,4,6(29),18,20(25),21,23,26(28)-octaene-7,17-dione is sourced from PubChem (CID 58244856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).