27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione

C31H36N4O5S — CID 44608945

IUPAC27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)NCCCCN(C)C1=O
InChIInChI=1S/C31H36N4O5S/c1-34-15-7-6-14-32-41(38,39)33-30(36)21-10-12-26-27(18-21)35-19-23(31(34)37)16-22-17-24(40-2)11-13-25(22)29(35)28(26)20-8-4-3-5-9-20/h10-13,16-18,20,32H,3-9,14-15,19H2,1-2H3,(H,33,36)
InChIKeyXIYIXIHBQDGDQZ-UHFFFAOYSA-N
MW576.72 g/mol
LogP4.58
Rot. Bonds2

About 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione

27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione (PubChem CID 44608945) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione.

Molecular Properties

Compound Name27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
PubChem CID44608945
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione
SMILESCOc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)NCCCCN(C)C1=O
InChIInChI=1S/C31H36N4O5S/c1-34-15-7-6-14-32-41(38,39)33-30(36)21-10-12-26-27(18-21)35-19-23(31(34)37)16-22-17-24(40-2)11-13-25(22)29(35)28(26)20-8-4-3-5-9-20/h10-13,16-18,20,32H,3-9,14-15,19H2,1-2H3,(H,33,36)
InChIKeyXIYIXIHBQDGDQZ-UHFFFAOYSA-N
XLogP4.58
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The IUPAC name of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione (CID 44608945) is 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione.
What is the SMILES notation for 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The canonical SMILES for 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione is COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)NCCCCN(C)C1=O.
What is the InChIKey of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
The InChIKey is XIYIXIHBQDGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-34-15-7-6-14-32-41(38,39)33-30(36)21-10-12-26-27(18-21)35-19-23(31(34)37)16-22-17-24(40-2)11-13-25(22)29(35)28(26)20-8-4-3-5-9-20/h10-13,16-18,20,32H,3-9,14-15,19H2,1-2H3,(H,33,36).
What are the key properties of 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione?
27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione has a molecular weight of 576.72 g/mol, XLogP of 4.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 27-cyclohexyl-21-methoxy-15-methyl-9,9-dioxo-9λ6-thia-1,8,10,15-tetrazapentacyclo[15.8.1.12,6.13,25.019,24]octacosa-2,4,6(28),17,19(24),20,22,25(27)-octaene-7,16-dione is sourced from PubChem (CID 44608945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).