bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate

C141H180N14O6 — CID 158220883

IUPACbis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate
SMILESCCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(C)=O)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(COC(C)=O)(C2)C13
InChIInChI=1S/C22H28N2O2.C21H26N2O.3C20H26N2O.2C19H24N2/c1-3-16-10-15-11-22(13-26-14(2)25)20-18(8-9-24(12-15)21(16)22)17-6-4-5-7-19(17)23-20;1-3-15-10-14-11-21(13(2)24)19-17(8-9-23(12-14)20(15)21)16-6-4-5-7-18(16)22-19;3*1-2-14-9-13-10-20(12-23)18-16(7-8-22(11-13)19(14)20)15-5-3-4-6-17(15)21-18;2*1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h4-7,15-16,21,23H,3,8-13H2,1-2H3;4-7,14-15,20,22H,3,8-12H2,1-2H3;3*3-6,13-14,19,21,23H,2,7-12H2,1H3;2*3-6,12-13,16,19-20H,2,7-11H2,1H3
InChIKeyGDFOFTMZROTVEC-UHFFFAOYSA-N
MW2167.08 g/mol
LogP24.40
Rot. Bonds13

About bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate

bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate (PubChem CID 158220883) has the molecular formula C141H180N14O6 and a molecular weight of 2167.08 g/mol. Its IUPAC name is bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate.

Molecular Properties

Compound Namebis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate
PubChem CID158220883
Molecular FormulaC141H180N14O6
Molecular Weight2167.08 g/mol
Exact Mass2165.42
IUPAC Namebis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate
SMILESCCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(C)=O)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(COC(C)=O)(C2)C13
InChIInChI=1S/C22H28N2O2.C21H26N2O.3C20H26N2O.2C19H24N2/c1-3-16-10-15-11-22(13-26-14(2)25)20-18(8-9-24(12-15)21(16)22)17-6-4-5-7-19(17)23-20;1-3-15-10-14-11-21(13(2)24)19-17(8-9-23(12-14)20(15)21)16-6-4-5-7-18(16)22-19;3*1-2-14-9-13-10-20(12-23)18-16(7-8-22(11-13)19(14)20)15-5-3-4-6-17(15)21-18;2*1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h4-7,15-16,21,23H,3,8-13H2,1-2H3;4-7,14-15,20,22H,3,8-12H2,1-2H3;3*3-6,13-14,19,21,23H,2,7-12H2,1H3;2*3-6,12-13,16,19-20H,2,7-11H2,1H3
InChIKeyGDFOFTMZROTVEC-UHFFFAOYSA-N
XLogP24.40
TPSA237.27 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms161
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002167.08
LogP ≤ 524.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate?
The IUPAC name of bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate (CID 158220883) is bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate.
What is the SMILES notation for bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate?
The canonical SMILES for bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate is CCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13.CCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(C)=O)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(CO)(C2)C13.CCC1CC2CN3CCc4c([nH]c5ccccc45)C(COC(C)=O)(C2)C13.
What is the InChIKey of bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate?
The InChIKey is GDFOFTMZROTVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2.C21H26N2O.3C20H26N2O.2C19H24N2/c1-3-16-10-15-11-22(13-26-14(2)25)20-18(8-9-24(12-15)21(16)22)17-6-4-5-7-19(17)23-20;1-3-15-10-14-11-21(13(2)24)19-17(8-9-23(12-14)20(15)21)16-6-4-5-7-18(16)22-19;3*1-2-14-9-13-10-20(12-23)18-16(7-8-22(11-13)19(14)20)15-5-3-4-6-17(15)21-18;2*1-2-13-9-12-10-16-18-15(7-8-21(11-12)19(13)16)14-5-3-4-6-17(14)20-18/h4-7,15-16,21,23H,3,8-13H2,1-2H3;4-7,14-15,20,22H,3,8-12H2,1-2H3;3*3-6,13-14,19,21,23H,2,7-12H2,1H3;2*3-6,12-13,16,19-20H,2,7-11H2,1H3.
What are the key properties of bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate?
bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate has a molecular weight of 2167.08 g/mol, XLogP of 24.40, 13 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene);1-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)ethanone;tris((17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methanol);(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraen-1-yl)methyl acetate is sourced from PubChem (CID 158220883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).