(Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine

C25H34N4O — CID 71300676

IUPAC(Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCCC4)C1)[C@@H]32
InChIInChI=1S/C25H34N4O/c1-2-25-11-7-14-28-15-10-20-19-8-3-4-9-21(19)29(23(20)24(25)28)22(18-25)26-30-17-16-27-12-5-6-13-27/h3-4,8-9,24H,2,5-7,10-18H2,1H3/b26-22-/t24-,25+/m1/s1
InChIKeyWNXADUUBPICNOF-FHOFUINGSA-N
MW406.57 g/mol
LogP4.41
Rot. Bonds5

About (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine

(Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine (PubChem CID 71300676) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine.

Molecular Properties

Compound Name(Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine
PubChem CID71300676
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name(Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCCC4)C1)[C@@H]32
InChIInChI=1S/C25H34N4O/c1-2-25-11-7-14-28-15-10-20-19-8-3-4-9-21(19)29(23(20)24(25)28)22(18-25)26-30-17-16-27-12-5-6-13-27/h3-4,8-9,24H,2,5-7,10-18H2,1H3/b26-22-/t24-,25+/m1/s1
InChIKeyWNXADUUBPICNOF-FHOFUINGSA-N
XLogP4.41
TPSA33.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine?
The IUPAC name of (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine (CID 71300676) is (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine.
What is the SMILES notation for (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine?
The canonical SMILES for (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine is CC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN4CCCC4)C1)[C@@H]32.
What is the InChIKey of (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine?
The InChIKey is WNXADUUBPICNOF-FHOFUINGSA-N. The full InChI is InChI=1S/C25H34N4O/c1-2-25-11-7-14-28-15-10-20-19-8-3-4-9-21(19)29(23(20)24(25)28)22(18-25)26-30-17-16-27-12-5-6-13-27/h3-4,8-9,24H,2,5-7,10-18H2,1H3/b26-22-/t24-,25+/m1/s1.
What are the key properties of (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine?
(Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine has a molecular weight of 406.57 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,15S,19S)-15-ethyl-N-(2-pyrrolidin-1-ylethoxy)-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-imine is sourced from PubChem (CID 71300676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).