bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride

C64H90Cl6N10O5 — CID 71300738

IUPACbis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCN(c5ccccc5OC)CC4)C1)[C@@H]32.CC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCN(c5ccccc5OC)CC4)C1)[C@@H]32.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C32H41N5O2.6ClH.H2O/c2*1-3-32-14-8-15-36-16-13-25-24-9-4-5-10-26(24)37(30(25)31(32)36)29(23-32)33-39-22-21-34-17-19-35(20-18-34)27-11-6-7-12-28(27)38-2;;;;;;;/h2*4-7,9-12,31H,3,8,13-23H2,1-2H3;6*1H;1H2/b2*33-29-;;;;;;;/t2*31-,32+;;;;;;;/m11......./s1
InChIKeyZWGQFWYXHGQTBZ-FPYFIKGTSA-N
MW1292.21 g/mol
LogP11.99
Rot. Bonds14

About bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride

bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride (PubChem CID 71300738) has the molecular formula C64H90Cl6N10O5 and a molecular weight of 1292.21 g/mol. Its IUPAC name is bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride.

Molecular Properties

Compound Namebis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride
PubChem CID71300738
Molecular FormulaC64H90Cl6N10O5
Molecular Weight1292.21 g/mol
Exact Mass1288.52
IUPAC Namebis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCN(c5ccccc5OC)CC4)C1)[C@@H]32.CC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCN(c5ccccc5OC)CC4)C1)[C@@H]32.Cl.Cl.Cl.Cl.Cl.Cl.O
InChIInChI=1S/2C32H41N5O2.6ClH.H2O/c2*1-3-32-14-8-15-36-16-13-25-24-9-4-5-10-26(24)37(30(25)31(32)36)29(23-32)33-39-22-21-34-17-19-35(20-18-34)27-11-6-7-12-28(27)38-2;;;;;;;/h2*4-7,9-12,31H,3,8,13-23H2,1-2H3;6*1H;1H2/b2*33-29-;;;;;;;/t2*31-,32+;;;;;;;/m11......./s1
InChIKeyZWGQFWYXHGQTBZ-FPYFIKGTSA-N
XLogP11.99
TPSA122.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.21
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride?
The IUPAC name of bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride (CID 71300738) is bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride.
What is the SMILES notation for bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride?
The canonical SMILES for bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride is CC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCN(c5ccccc5OC)CC4)C1)[C@@H]32.CC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCN(c5ccccc5OC)CC4)C1)[C@@H]32.Cl.Cl.Cl.Cl.Cl.Cl.O.
What is the InChIKey of bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride?
The InChIKey is ZWGQFWYXHGQTBZ-FPYFIKGTSA-N. The full InChI is InChI=1S/2C32H41N5O2.6ClH.H2O/c2*1-3-32-14-8-15-36-16-13-25-24-9-4-5-10-26(24)37(30(25)31(32)36)29(23-32)33-39-22-21-34-17-19-35(20-18-34)27-11-6-7-12-28(27)38-2;;;;;;;/h2*4-7,9-12,31H,3,8,13-23H2,1-2H3;6*1H;1H2/b2*33-29-;;;;;;;/t2*31-,32+;;;;;;;/m11......./s1.
What are the key properties of bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride?
bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride has a molecular weight of 1292.21 g/mol, XLogP of 11.99, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z,15S,19S)-15-ethyl-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethoxy]-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine);hydrate;hexahydrochloride is sourced from PubChem (CID 71300738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).