(E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate

C43H46N8O6S — CID 157406270

About (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate

(E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate (PubChem CID 157406270) has the molecular formula C43H46N8O6S and a molecular weight of 802.96 g/mol. Its IUPAC name is (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
• PubChem CID: 157406270
• Molecular Formula: C43H46N8O6S
• Molecular Weight: 802.96 g/mol
• Exact Mass: 802.33
• IUPAC Name: (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1nc(C2CCCCC2)n2c1cnc1c2ccn1S(=O)(=O)c1ccc(C)cc1.O=C(O)/C=C/c1nc(C2CCCCC2)n2c1cnc1[nH]ccc12
• InChI: InChI=1S/C26H28N4O4S.C17H18N4O2/c1-3-34-24(31)14-13-21-23-17-27-26-22(30(23)25(28-21)19-7-5-4-6-8-19)15-16-29(26)35(32,33)20-11-9-18(2)10-12-20;22-15(23)7-6-12-14-10-19-16-13(8-9-18-16)21(14)17(20-12)11-4-2-1-3-5-11/h9-17,19H,3-8H2,1-2H3;6-11,18H,1-5H2,(H,22,23)/b14-13+;7-6+
• InChIKey: BNTDNEODZRCCLK-YNZGUFBRSA-N
• XLogP: 8.21
• TPSA: 178.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.96
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?

The IUPAC name of (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate (CID 157406270) is (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate.

What is the SMILES notation for (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?

The canonical SMILES for (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate is CCOC(=O)/C=C/c1nc(C2CCCCC2)n2c1cnc1c2ccn1S(=O)(=O)c1ccc(C)cc1.O=C(O)/C=C/c1nc(C2CCCCC2)n2c1cnc1[nH]ccc12.

What is the InChIKey of (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?

The InChIKey is BNTDNEODZRCCLK-YNZGUFBRSA-N. The full InChI is InChI=1S/C26H28N4O4S.C17H18N4O2/c1-3-34-24(31)14-13-21-23-17-27-26-22(30(23)25(28-21)19-7-5-4-6-8-19)15-16-29(26)35(32,33)20-11-9-18(2)10-12-20;22-15(23)7-6-12-14-10-19-16-13(8-9-18-16)21(14)17(20-12)11-4-2-1-3-5-11/h9-17,19H,3-8H2,1-2H3;6-11,18H,1-5H2,(H,22,23)/b14-13+;7-6+.

What are the key properties of (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate?

(E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate has a molecular weight of 802.96 g/mol, XLogP of 8.21, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(12-cyclohexyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)prop-2-enoic acid;ethyl (E)-3-[12-cyclohexyl-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl]prop-2-enoate is sourced from PubChem (CID 157406270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).