methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate

C29H35N3O3S — CID 11533512

IUPACmethyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate
SMILESCOC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CC(=O)N(CCN2CCCCC2)c2ccccc2-1
InChIInChI=1S/C29H35N3O3S/c1-35-29(34)24-18-23-28(36-24)26(20-10-4-2-5-11-20)27-21-12-6-7-13-22(21)31(25(33)19-32(23)27)17-16-30-14-8-3-9-15-30/h6-7,12-13,18,20H,2-5,8-11,14-17,19H2,1H3
InChIKeyNNVJHSXQKZMYPT-UHFFFAOYSA-N
MW505.68 g/mol
LogP6.04
Rot. Bonds5

About methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate

methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate (PubChem CID 11533512) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate.

Molecular Properties

Compound Namemethyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate
PubChem CID11533512
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Namemethyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate
SMILESCOC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CC(=O)N(CCN2CCCCC2)c2ccccc2-1
InChIInChI=1S/C29H35N3O3S/c1-35-29(34)24-18-23-28(36-24)26(20-10-4-2-5-11-20)27-21-12-6-7-13-22(21)31(25(33)19-32(23)27)17-16-30-14-8-3-9-15-30/h6-7,12-13,18,20H,2-5,8-11,14-17,19H2,1H3
InChIKeyNNVJHSXQKZMYPT-UHFFFAOYSA-N
XLogP6.04
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(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-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
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
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-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
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
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
4-O-tert-butyl 2-O-methyl 5-bromo-6-cyclohexylthieno[3,2-b]pyrrole-2,4-dicarboxylate
CID 67298537
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
5-bromo-6-cyclohexyl-4-(methoxymethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 123792658
methyl 19-cyclohexyl-10-(2-pyrrolidin-1-ylethylamino)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 68507210

Frequently Asked Questions

What is the IUPAC name of methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate?
The IUPAC name of methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate (CID 11533512) is methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate.
What is the SMILES notation for methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate?
The canonical SMILES for methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate is COC(=O)c1cc2c(s1)c(C1CCCCC1)c1n2CC(=O)N(CCN2CCCCC2)c2ccccc2-1.
What is the InChIKey of methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate?
The InChIKey is NNVJHSXQKZMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-35-29(34)24-18-23-28(36-24)26(20-10-4-2-5-11-20)27-21-12-6-7-13-22(21)31(25(33)19-32(23)27)17-16-30-14-8-3-9-15-30/h6-7,12-13,18,20H,2-5,8-11,14-17,19H2,1H3.
What are the key properties of methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate?
methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate has a molecular weight of 505.68 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 17-cyclohexyl-9-oxo-8-(2-piperidin-1-ylethyl)-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2,4,6,12(16),13-hexaene-14-carboxylate is sourced from PubChem (CID 11533512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).