3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid

C28H27N5O2S — CID 59664855

IUPAC3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
SMILESCc1nccnc1-c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2sc(C(=O)O)cc2n1CCN3
InChIInChI=1S/C28H27N5O2S/c1-15-24(30-10-9-29-15)20-13-18-19(32-20)8-7-17-25(18)31-11-12-33-21-14-22(28(34)35)36-27(21)23(26(17)33)16-5-3-2-4-6-16/h7-10,13-14,16,31-32H,2-6,11-12H2,1H3,(H,34,35)
InChIKeyQVIFPHVCQRYHIJ-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.79
Rot. Bonds3

About 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid

3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid (PubChem CID 59664855) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
PubChem CID59664855
Molecular FormulaC28H27N5O2S
Molecular Weight497.62 g/mol
Exact Mass497.19
IUPAC Name3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
SMILESCc1nccnc1-c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2sc(C(=O)O)cc2n1CCN3
InChIInChI=1S/C28H27N5O2S/c1-15-24(30-10-9-29-15)20-13-18-19(32-20)8-7-17-25(18)31-11-12-33-21-14-22(28(34)35)36-27(21)23(26(17)33)16-5-3-2-4-6-16/h7-10,13-14,16,31-32H,2-6,11-12H2,1H3,(H,34,35)
InChIKeyQVIFPHVCQRYHIJ-UHFFFAOYSA-N
XLogP6.79
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid with MolForge

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Related Compounds

3-cyclohexyl-17-(3-methylpyrazin-2-yl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 59664938
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-cyclohexyl-12-[(2-methylpropan-2-yl)oxycarbonyl]-17-(3-methylpyrazin-2-yl)-5-thia-9,12,18-triazapentacyclo[11.8.0.02,9.04,8.014,19]henicosa-1(13),2,4(8),6,14(19),15,17,20-octaene-6-carboxylic acid
CID 25270219
3-cyclohexyl-17-[(2Z,6Z)-8-methyl-4,5-dihydroazocin-7-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxylic acid
CID 143615842
3-cyclohexyl-17-(4-methoxyphenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615946
3-cyclohexyl-17-(2-fluorophenyl)-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615913
16-[2-(4-chlorophenyl)-5-methoxyphenyl]-3-heptan-4-yl-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid
CID 71131203
4-[(1Z)-buta-1,3-dienyl]-13-cyclohexyl-3-methyl-6,7-dihydro-5H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 89299626
3-cyclohexyl-17-[(3E,5Z)-5-methylocta-3,5,7-trien-3-yl]-10,13,18-triazapentacyclo[12.7.0.02,10.04,9.015,19]henicosa-1(14),2,4(9),5,7,15(19),16,20-octaene-7-carboxamide
CID 143615835
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
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
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid (CID 59664855) is 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid is Cc1nccnc1-c1cc2c3c(ccc2[nH]1)-c1c(C2CCCCC2)c2sc(C(=O)O)cc2n1CCN3.
What is the InChIKey of 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
The InChIKey is QVIFPHVCQRYHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-15-24(30-10-9-29-15)20-13-18-19(32-20)8-7-17-25(18)31-11-12-33-21-14-22(28(34)35)36-27(21)23(26(17)33)16-5-3-2-4-6-16/h7-10,13-14,16,31-32H,2-6,11-12H2,1H3,(H,34,35).
What are the key properties of 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid?
3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid has a molecular weight of 497.62 g/mol, XLogP of 6.79, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-16-(3-methylpyrazin-2-yl)-5-thia-9,12,17-triazapentacyclo[11.7.0.02,9.04,8.014,18]icosa-1(13),2,4(8),6,14(18),15,19-heptaene-6-carboxylic acid is sourced from PubChem (CID 59664855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).