methyl 17-cyclohexyl-5-ethoxy-8-methyl-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

C25H30N2O3S — CID 58679061

IUPACmethyl 17-cyclohexyl-5-ethoxy-8-methyl-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
SMILESCCOc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2sc(C(=O)OC)cc21
InChIInChI=1S/C25H30N2O3S/c1-4-30-17-10-11-18-19(14-17)26(2)12-13-27-20-15-21(25(28)29-3)31-24(20)22(23(18)27)16-8-6-5-7-9-16/h10-11,14-16H,4-9,12-13H2,1-3H3
InChIKeyNZZOELICPIGASR-UHFFFAOYSA-N
MW438.59 g/mol
LogP6.05
Rot. Bonds4

About methyl 17-cyclohexyl-5-ethoxy-8-methyl-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 17-cyclohexyl-5-ethoxy-8-methyl-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 58679061) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is methyl 17-cyclohexyl-5-ethoxy-8-methyl-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 17-cyclohexyl-5-ethoxy-8-methyl-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 CID58679061
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Namemethyl 17-cyclohexyl-5-ethoxy-8-methyl-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
SMILESCCOc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2sc(C(=O)OC)cc21
InChIInChI=1S/C25H30N2O3S/c1-4-30-17-10-11-18-19(14-17)26(2)12-13-27-20-15-21(25(28)29-3)31-24(20)22(23(18)27)16-8-6-5-7-9-16/h10-11,14-16H,4-9,12-13H2,1-3H3
InChIKeyNZZOELICPIGASR-UHFFFAOYSA-N
XLogP6.05
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 17-cyclohexyl-5-ethoxy-8-methyl-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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Related Compounds

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
methyl 17-cyclohexyl-5-methoxy-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679105
17-cyclohexyl-5-methyl-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
CID 11635900
17-cyclohexyl-8-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylic acid;dihydrochloride
CID 11671571
methyl 17-cyclohexyl-6-nitro-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylate
CID 58679065
(E)-3-[4-[[1-[(17-cyclohexyl-5,8-dimethyl-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11570959
4-[2-(tert-butylamino)-2-oxoethyl]-6-cyclohexyl-5-(4-methoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11408757
methyl 5-[2-[(2-chloroacetyl)amino]-4-phenylmethoxyphenyl]-6-cyclohexyl-4H-thieno[3,2-b]pyrrole-2-carboxylate;methyl 17-cyclohexyl-9-oxo-5-phenylmethoxy-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 159303970
3-cyclohexyl-5-thia-9,14,20-triazapentacyclo[13.8.0.02,9.04,8.016,21]tricosa-1(15),2,4(8),6,16(21),17,19,22-octaene-6-carboxylic acid
CID 59664839
(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid
CID 123413597
17-cyclohexyl-5-[(5-methylsulfonyl-2-morpholin-4-ylphenyl)methoxy]-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxamide;17-cyclohexyl-5-[(5-methylsulfonyl-2-morpholin-4-ylphenyl)methoxy]-8-oxa-15-thia-11-azatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carboxylic acid
CID 161413574
13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 68935628

Frequently Asked Questions

What is the IUPAC name of methyl 17-cyclohexyl-5-ethoxy-8-methyl-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 17-cyclohexyl-5-ethoxy-8-methyl-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 58679061) is methyl 17-cyclohexyl-5-ethoxy-8-methyl-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 17-cyclohexyl-5-ethoxy-8-methyl-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 17-cyclohexyl-5-ethoxy-8-methyl-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 CCOc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2sc(C(=O)OC)cc21.
What is the InChIKey of methyl 17-cyclohexyl-5-ethoxy-8-methyl-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 NZZOELICPIGASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-4-30-17-10-11-18-19(14-17)26(2)12-13-27-20-15-21(25(28)29-3)31-24(20)22(23(18)27)16-8-6-5-7-9-16/h10-11,14-16H,4-9,12-13H2,1-3H3.
What are the key properties of methyl 17-cyclohexyl-5-ethoxy-8-methyl-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 17-cyclohexyl-5-ethoxy-8-methyl-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 438.59 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-cyclohexyl-5-ethoxy-8-methyl-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 58679061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).