18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

C61H68N8O6 — CID 157473222

About 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 157473222) has the molecular formula C61H68N8O6 and a molecular weight of 1009.26 g/mol. Its IUPAC name is 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
• PubChem CID: 157473222
• Molecular Formula: C61H68N8O6
• Molecular Weight: 1009.26 g/mol
• Exact Mass: 1008.53
• IUPAC Name: 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
• SMILES: C.COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3nccnc3-5)CCCC2)cc1.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1nccnc1-3
• InChI: InChI=1S/C38H41N5O4.C22H23N3O2.CH4/c1-47-32(44)18-13-25-11-15-28(16-12-25)41-37(46)38(19-5-6-20-38)42-36(45)27-14-17-29-31(24-27)43-23-7-10-30-34(40-22-21-39-30)35(43)33(29)26-8-3-2-4-9-26;26-22(27)15-8-9-16-18(13-15)25-12-4-7-17-20(24-11-10-23-17)21(25)19(16)14-5-2-1-3-6-14;/h11-18,21-22,24,26H,2-10,19-20,23H2,1H3,(H,41,46)(H,42,45);8-11,13-14H,1-7,12H2,(H,26,27);1H4/b18-13+
• InChIKey: BVHATDDTBKDHES-YWABOPJLSA-N
• XLogP: 12.39
• TPSA: 183.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.26
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

The IUPAC name of 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (CID 157473222) is 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is C.COC(=O)/C=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCc3nccnc3-5)CCCC2)cc1.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCc1nccnc1-3.

What is the InChIKey of 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

The InChIKey is BVHATDDTBKDHES-YWABOPJLSA-N. The full InChI is InChI=1S/C38H41N5O4.C22H23N3O2.CH4/c1-47-32(44)18-13-25-11-15-28(16-12-25)41-37(46)38(19-5-6-20-38)42-36(45)27-14-17-29-31(24-27)43-23-7-10-30-34(40-22-21-39-30)35(43)33(29)26-8-3-2-4-9-26;26-22(27)15-8-9-16-18(13-15)25-12-4-7-17-20(24-11-10-23-17)21(25)19(16)14-5-2-1-3-6-14;/h11-18,21-22,24,26H,2-10,19-20,23H2,1H3,(H,41,46)(H,42,45);8-11,13-14H,1-7,12H2,(H,26,27);1H4/b18-13+;;.

What are the key properties of 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?

18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 1009.26 g/mol, XLogP of 12.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;methane;methyl (E)-3-[4-[[1-[(18-cyclohexyl-3,6,11-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 157473222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).