17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol

C42H58N4O4 — CID 177142027

About 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol

17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol (PubChem CID 177142027) has the molecular formula C42H58N4O4 and a molecular weight of 682.95 g/mol. Its IUPAC name is 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol.

Molecular Properties

• Compound Name: 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol
• PubChem CID: 177142027
• Molecular Formula: C42H58N4O4
• Molecular Weight: 682.95 g/mol
• Exact Mass: 682.45
• IUPAC Name: 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol
• SMILES: CCC(C)CC1CC2c3[nH]c4cc(OC)ccc4c3CCN(C2C)C1O.CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2O)C13
• InChI: InChI=1S/C22H32N2O2.C20H26N2O2/c1-5-13(2)10-15-11-19-14(3)24(22(15)25)9-8-18-17-7-6-16(26-4)12-20(17)23-21(18)19;1-3-11-8-12-9-16-18-14(6-7-22(19(11)16)20(12)23)15-10-13(24-2)4-5-17(15)21-18/h6-7,12-15,19,22-23,25H,5,8-11H2,1-4H3;4-5,10-12,16,19-21,23H,3,6-9H2,1-2H3
• InChIKey: HWLPTPFGZSRGAP-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 96.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.95
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol?

The IUPAC name of 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol (CID 177142027) is 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol.

What is the SMILES notation for 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol?

The canonical SMILES for 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol is CCC(C)CC1CC2c3[nH]c4cc(OC)ccc4c3CCN(C2C)C1O.CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2O)C13.

What is the InChIKey of 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol?

The InChIKey is HWLPTPFGZSRGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.C20H26N2O2/c1-5-13(2)10-15-11-19-14(3)24(22(15)25)9-8-18-17-7-6-16(26-4)12-20(17)23-21(18)19;1-3-11-8-12-9-16-18-14(6-7-22(19(11)16)20(12)23)15-10-13(24-2)4-5-17(15)21-18/h6-7,12-15,19,22-23,25H,5,8-11H2,1-4H3;4-5,10-12,16,19-21,23H,3,6-9H2,1-2H3.

What are the key properties of 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol?

17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol has a molecular weight of 682.95 g/mol, XLogP of 7.54, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol;6-methoxy-17-methyl-15-(2-methylbutyl)-3,13-diazatetracyclo[11.3.1.02,10.04,9]heptadeca-2(10),4(9),5,7-tetraen-14-ol is sourced from PubChem (CID 177142027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).