18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride

C58H70Cl2N8O8 — CID 159322340

About 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride

18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride (PubChem CID 159322340) has the molecular formula C58H70Cl2N8O8 and a molecular weight of 1078.15 g/mol. Its IUPAC name is 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride
• PubChem CID: 159322340
• Molecular Formula: C58H70Cl2N8O8
• Molecular Weight: 1078.15 g/mol
• Exact Mass: 1076.47
• IUPAC Name: 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride
• SMILES: CCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCN(CC(=O)N1CCOCC1)c1ccccc1-3.Cl.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCN(CC(=O)N1CCOCC1)c1ccccc1-3
• InChI: InChI=1S/C30H36N4O4.C28H32N4O4.2ClH/c1-2-38-30(36)24-13-12-23-27(21-8-4-3-5-9-21)28-22-10-6-7-11-25(22)33(14-15-34(28)29(23)31-24)20-26(35)32-16-18-37-19-17-32;33-24(30-14-16-36-17-15-30)18-31-12-13-32-26(20-8-4-5-9-23(20)31)25(19-6-2-1-3-7-19)21-10-11-22(28(34)35)29-27(21)32;;/h6-7,10-13,21H,2-5,8-9,14-20H2,1H3;4-5,8-11,19H,1-3,6-7,12-18H2,(H,34,35);2*1H
• InChIKey: RHPBTIDFHPJLPK-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 164.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.15
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride?

The IUPAC name of 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride (CID 159322340) is 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride.

What is the SMILES notation for 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride?

The canonical SMILES for 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride is CCOC(=O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCN(CC(=O)N1CCOCC1)c1ccccc1-3.Cl.Cl.O=C(O)c1ccc2c(C3CCCCC3)c3n(c2n1)CCN(CC(=O)N1CCOCC1)c1ccccc1-3.

What is the InChIKey of 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride?

The InChIKey is RHPBTIDFHPJLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4.C28H32N4O4.2ClH/c1-2-38-30(36)24-13-12-23-27(21-8-4-3-5-9-21)28-22-10-6-7-11-25(22)33(14-15-34(28)29(23)31-24)20-26(35)32-16-18-37-19-17-32;33-24(30-14-16-36-17-15-30)18-31-12-13-32-26(20-8-4-5-9-23(20)31)25(19-6-2-1-3-7-19)21-10-11-22(28(34)35)29-27(21)32;;/h6-7,10-13,21H,2-5,8-9,14-20H2,1H3;4-5,8-11,19H,1-3,6-7,12-18H2,(H,34,35);2*1H.

What are the key properties of 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride?

18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride has a molecular weight of 1078.15 g/mol, XLogP of 9.58, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylic acid;ethyl 18-cyclohexyl-8-(2-morpholin-4-yl-2-oxoethyl)-8,11,13-triazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12(17),13,15-heptaene-14-carboxylate;dihydrochloride is sourced from PubChem (CID 159322340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).