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

C66H73N5O13S4 — CID 161413574

IUPAC17-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
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3sc(C(=O)O)cc32)c1.CS(=O)(=O)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3sc(C(N)=O)cc32)c1
InChIInChI=1S/C33H37N3O6S2.C33H36N2O7S2/c1-44(38,39)24-8-10-26(35-11-14-40-15-12-35)22(17-24)20-42-23-7-9-25-28(18-23)41-16-13-36-27-19-29(33(34)37)43-32(27)30(31(25)36)21-5-3-2-4-6-21;1-44(38,39)24-8-10-26(34-11-14-40-15-12-34)22(17-24)20-42-23-7-9-25-28(18-23)41-16-13-35-27-19-29(33(36)37)43-32(27)30(31(25)35)21-5-3-2-4-6-21/h7-10,17-19,21H,2-6,11-16,20H2,1H3,(H2,34,37);7-10,17-19,21H,2-6,11-16,20H2,1H3,(H,36,37)
InChIKeyVVUDAFLHRHWRMB-UHFFFAOYSA-N
MW1272.60 g/mol
LogP12.06
Rot. Bonds14

About 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

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 (PubChem CID 161413574) has the molecular formula C66H73N5O13S4 and a molecular weight of 1272.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID161413574
Molecular FormulaC66H73N5O13S4
Molecular Weight1272.60 g/mol
Exact Mass1271.41
IUPAC Name17-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
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3sc(C(=O)O)cc32)c1.CS(=O)(=O)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3sc(C(N)=O)cc32)c1
InChIInChI=1S/C33H37N3O6S2.C33H36N2O7S2/c1-44(38,39)24-8-10-26(35-11-14-40-15-12-35)22(17-24)20-42-23-7-9-25-28(18-23)41-16-13-36-27-19-29(33(34)37)43-32(27)30(31(25)36)21-5-3-2-4-6-21;1-44(38,39)24-8-10-26(34-11-14-40-15-12-34)22(17-24)20-42-23-7-9-25-28(18-23)41-16-13-35-27-19-29(33(36)37)43-32(27)30(31(25)35)21-5-3-2-4-6-21/h7-10,17-19,21H,2-6,11-16,20H2,1H3,(H2,34,37);7-10,17-19,21H,2-6,11-16,20H2,1H3,(H,36,37)
InChIKeyVVUDAFLHRHWRMB-UHFFFAOYSA-N
XLogP12.06
TPSA220.39 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.60
LogP ≤ 512.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

13-cyclohexyl-3-[[5-[[2-(dimethylamino)acetyl]-methylamino]-2-morpholin-4-ylphenyl]methoxy]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795175
3-[[5-[(2-aminoacetyl)amino]-2-morpholin-4-ylphenyl]methoxy]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 163507673
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
N-[3-[[4-(2-acetyl-6-cyclohexyl-4-methylthieno[3,2-b]pyrrol-5-yl)phenoxy]methyl]-4-morpholin-4-ylphenyl]-N-methylacetamide
CID 58059457
6-cyclohexyl-4-methyl-5-[4-[[2-(4-methylsulfonylpiperazin-1-yl)-5-(2-oxopyrrolidin-1-yl)phenyl]methoxy]phenyl]thieno[3,2-b]pyrrole-2-carboxylic acid;hydrochloride
CID 11297120
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-(4-phenylmethoxyphenyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 11432311
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
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
N-(benzenesulfonyl)-17-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-cyclohexyl-12-oxa-5-thia-9,18-diazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxamide
CID 59665005
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
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
methyl 13-cyclohexyl-3-hydroxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate;toluene
CID 143093557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3sc(C(=O)O)cc32)c1.CS(=O)(=O)c1ccc(N2CCOCC2)c(COc2ccc3c(c2)OCCn2c-3c(C3CCCCC3)c3sc(C(N)=O)cc32)c1.
What is the InChIKey of 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?
The InChIKey is VVUDAFLHRHWRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O6S2.C33H36N2O7S2/c1-44(38,39)24-8-10-26(35-11-14-40-15-12-35)22(17-24)20-42-23-7-9-25-28(18-23)41-16-13-36-27-19-29(33(34)37)43-32(27)30(31(25)36)21-5-3-2-4-6-21;1-44(38,39)24-8-10-26(34-11-14-40-15-12-34)22(17-24)20-42-23-7-9-25-28(18-23)41-16-13-35-27-19-29(33(36)37)43-32(27)30(31(25)35)21-5-3-2-4-6-21/h7-10,17-19,21H,2-6,11-16,20H2,1H3,(H2,34,37);7-10,17-19,21H,2-6,11-16,20H2,1H3,(H,36,37).
What are the key properties of 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?
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 has a molecular weight of 1272.60 g/mol, XLogP of 12.06, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161413574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).