17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C122H156N12O8 — CID 158443426

About 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 158443426) has the molecular formula C122H156N12O8 and a molecular weight of 1918.67 g/mol. Its IUPAC name is 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 158443426
• Molecular Formula: C122H156N12O8
• Molecular Weight: 1918.67 g/mol
• Exact Mass: 1917.22
• IUPAC Name: 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• SMILES: CCC1CC2CC3c4[nH]c5ccc(CO)cc5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5ccc(CO)cc5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCC(N2)C13.CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(C)=O)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccc(CO)cc45)C(C(=O)OC)(C2)C13
• InChI: InChI=1S/C22H28N2O3.C22H28N2O.2C20H26N2O.2C19H24N2O/c1-3-15-8-14-10-22(21(26)27-2)19-16(6-7-24(11-14)20(15)22)17-9-13(12-25)4-5-18(17)23-19;1-4-16-10-15-11-22(14(3)25)20-17(7-8-24(12-15)21(16)22)18-9-13(2)5-6-19(18)23-20;2*1-2-14-7-13-9-17-19-15(5-6-22(10-13)20(14)17)16-8-12(11-23)3-4-18(16)21-19;1-2-10-7-11-8-15-18(10)17(20-11)6-4-13-14-9-12(22)3-5-16(14)21-19(13)15;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/h4-5,9,14-15,20,23,25H,3,6-8,10-12H2,1-2H3;5-6,9,15-16,21,23H,4,7-8,10-12H2,1-3H3;2*3-4,8,13-14,17,20-21,23H,2,5-7,9-11H2,1H3;3,5,9-11,15,17-18,20-22H,2,4,6-8H2,1H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3
• InChIKey: HDCDHRDRUSXOSZ-UHFFFAOYSA-N
• XLogP: 20.88
• TPSA: 267.49 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1918.67
LogP ≤ 5	20.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The IUPAC name of 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 158443426) is 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

What is the SMILES notation for 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The canonical SMILES for 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CCC1CC2CC3c4[nH]c5ccc(CO)cc5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5ccc(CO)cc5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCC(N2)C13.CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccc(C)cc45)C(C(C)=O)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccc(CO)cc45)C(C(=O)OC)(C2)C13.

What is the InChIKey of 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The InChIKey is HDCDHRDRUSXOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3.C22H28N2O.2C20H26N2O.2C19H24N2O/c1-3-15-8-14-10-22(21(26)27-2)19-16(6-7-24(11-14)20(15)22)17-9-13(12-25)4-5-18(17)23-19;1-4-16-10-15-11-22(14(3)25)20-17(7-8-24(12-15)21(16)22)18-9-13(2)5-6-19(18)23-20;2*1-2-14-7-13-9-17-19-15(5-6-22(10-13)20(14)17)16-8-12(11-23)3-4-18(16)21-19;1-2-10-7-11-8-15-18(10)17(20-11)6-4-13-14-9-12(22)3-5-16(14)21-19(13)15;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/h4-5,9,14-15,20,23,25H,3,6-8,10-12H2,1-2H3;5-6,9,15-16,21,23H,4,7-8,10-12H2,1-3H3;2*3-4,8,13-14,17,20-21,23H,2,5-7,9-11H2,1H3;3,5,9-11,15,17-18,20-22H,2,4,6-8H2,1H3;3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3.

What are the key properties of 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 1918.67 g/mol, XLogP of 20.88, 11 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;17-ethyl-3,14-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol;bis((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)methanol);1-(17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-1-yl)ethanone;methyl 17-ethyl-7-(hydroxymethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 158443426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).