bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride

C78H103BrCl2N8O2 — CID 161411981

About bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride

bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride (PubChem CID 161411981) has the molecular formula C78H103BrCl2N8O2 and a molecular weight of 1335.55 g/mol. Its IUPAC name is bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride.

Molecular Properties

• Compound Name: bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride
• PubChem CID: 161411981
• Molecular Formula: C78H103BrCl2N8O2
• Molecular Weight: 1335.55 g/mol
• Exact Mass: 1332.68
• IUPAC Name: bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride
• SMILES: Br.CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl.Cl
• InChI: InChI=1S/2C20H26N2.2C19H24N2O.BrH.2ClH/c2*1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;2*1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;;;/h2*4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;2*3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;3*1H/t2*13?,14?,17-,20?;2*11?,12?,16-,19?;;;/m0000.../s1
• InChIKey: IKHZIBBYYWEGFX-CGCRDKFJSA-N
• XLogP: 17.16
• TPSA: 116.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.55
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride?

The IUPAC name of bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride (CID 161411981) is bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride.

What is the SMILES notation for bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride?

The canonical SMILES for bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride is Br.CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(C)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCC1CC2C[C@H]3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl.Cl.

What is the InChIKey of bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride?

The InChIKey is IKHZIBBYYWEGFX-CGCRDKFJSA-N. The full InChI is InChI=1S/2C20H26N2.2C19H24N2O.BrH.2ClH/c2*1-3-14-9-13-10-17-19-15(6-7-22(11-13)20(14)17)16-8-12(2)4-5-18(16)21-19;2*1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18;;;/h2*4-5,8,13-14,17,20-21H,3,6-7,9-11H2,1-2H3;2*3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3;3*1H/t2*13?,14?,17-,20?;2*11?,12?,16-,19?;;;/m0000.../s1.

What are the key properties of bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride?

bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride has a molecular weight of 1335.55 g/mol, XLogP of 17.16, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride is sourced from PubChem (CID 161411981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).