methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate

C27H32N2O4S — CID 70916315

IUPACmethyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
SMILESCCCCOc1ccc2c(c1)N(C)C(=O)Cn1c-2c(C2CCCCC2)c2sc(C(=O)OC)cc21
InChIInChI=1S/C27H32N2O4S/c1-4-5-13-33-18-11-12-19-20(14-18)28(2)23(30)16-29-21-15-22(27(31)32-3)34-26(21)24(25(19)29)17-9-7-6-8-10-17/h11-12,14-15,17H,4-10,13,16H2,1-3H3
InChIKeyCWGVZCHHMKOIAK-UHFFFAOYSA-N
MW480.63 g/mol
LogP6.36
Rot. Bonds6

About methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate

methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate (PubChem CID 70916315) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
PubChem CID70916315
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Namemethyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
SMILESCCCCOc1ccc2c(c1)N(C)C(=O)Cn1c-2c(C2CCCCC2)c2sc(C(=O)OC)cc21
InChIInChI=1S/C27H32N2O4S/c1-4-5-13-33-18-11-12-19-20(14-18)28(2)23(30)16-29-21-15-22(27(31)32-3)34-26(21)24(25(19)29)17-9-7-6-8-10-17/h11-12,14-15,17H,4-10,13,16H2,1-3H3
InChIKeyCWGVZCHHMKOIAK-UHFFFAOYSA-N
XLogP6.36
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
The IUPAC name of methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate (CID 70916315) is methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate.
What is the SMILES notation for methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
The canonical SMILES for methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate is CCCCOc1ccc2c(c1)N(C)C(=O)Cn1c-2c(C2CCCCC2)c2sc(C(=O)OC)cc21.
What is the InChIKey of methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
The InChIKey is CWGVZCHHMKOIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-4-5-13-33-18-11-12-19-20(14-18)28(2)23(30)16-29-21-15-22(27(31)32-3)34-26(21)24(25(19)29)17-9-7-6-8-10-17/h11-12,14-15,17H,4-10,13,16H2,1-3H3.
What are the key properties of methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate?
methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-butoxy-17-cyclohexyl-8-methyl-9-oxo-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate is sourced from PubChem (CID 70916315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).