2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine

C23H32N4O — CID 71300737

IUPAC2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN(C)C)C1)[C@@H]32
InChIInChI=1S/C23H32N4O/c1-4-23-11-7-12-26-13-10-18-17-8-5-6-9-19(17)27(21(18)22(23)26)20(16-23)24-28-15-14-25(2)3/h5-6,8-9,22H,4,7,10-16H2,1-3H3/b24-20-/t22-,23+/m1/s1
InChIKeyMGAYSVNYVRGLLT-ZDEDIORFSA-N
MW380.54 g/mol
LogP3.87
Rot. Bonds5

About 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine

2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine (PubChem CID 71300737) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine
PubChem CID71300737
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN(C)C)C1)[C@@H]32
InChIInChI=1S/C23H32N4O/c1-4-23-11-7-12-26-13-10-18-17-8-5-6-9-19(17)27(21(18)22(23)26)20(16-23)24-28-15-14-25(2)3/h5-6,8-9,22H,4,7,10-16H2,1-3H3/b24-20-/t22-,23+/m1/s1
InChIKeyMGAYSVNYVRGLLT-ZDEDIORFSA-N
XLogP3.87
TPSA33.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.87
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 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine?
The IUPAC name of 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine (CID 71300737) is 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine?
The canonical SMILES for 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine is CC[C@]12CCCN3CCc4c(n(c5ccccc45)/C(=N\OCCN(C)C)C1)[C@@H]32.
What is the InChIKey of 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine?
The InChIKey is MGAYSVNYVRGLLT-ZDEDIORFSA-N. The full InChI is InChI=1S/C23H32N4O/c1-4-23-11-7-12-26-13-10-18-17-8-5-6-9-19(17)27(21(18)22(23)26)20(16-23)24-28-15-14-25(2)3/h5-6,8-9,22H,4,7,10-16H2,1-3H3/b24-20-/t22-,23+/m1/s1.
What are the key properties of 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine?
2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine has a molecular weight of 380.54 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-ylidene]amino]oxy-N,N-dimethylethanamine is sourced from PubChem (CID 71300737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).