15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

C23H26N2O — CID 15149402

IUPAC15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(OCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIInChI=1S/C23H26N2O/c1-2-8-18(9-3-1)26-15-7-6-14-25-17-12-13-22(25)23-19-10-4-5-11-20(19)24-21(23)16-17/h1-5,8-11,17,22,24H,6-7,12-16H2
InChIKeyNEAVYIKGAQRZEX-UHFFFAOYSA-N
MW346.47 g/mol
LogP5.09
Rot. Bonds6

About 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene

15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (PubChem CID 15149402) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.

Molecular Properties

Compound Name15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
PubChem CID15149402
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene
SMILESc1ccc(OCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIInChI=1S/C23H26N2O/c1-2-8-18(9-3-1)26-15-7-6-14-25-17-12-13-22(25)23-19-10-4-5-11-20(19)24-21(23)16-17/h1-5,8-11,17,22,24H,6-7,12-16H2
InChIKeyNEAVYIKGAQRZEX-UHFFFAOYSA-N
XLogP5.09
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The IUPAC name of 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene (CID 15149402) is 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene.
What is the SMILES notation for 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The canonical SMILES for 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is c1ccc(OCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1.
What is the InChIKey of 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
The InChIKey is NEAVYIKGAQRZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-2-8-18(9-3-1)26-15-7-6-14-25-17-12-13-22(25)23-19-10-4-5-11-20(19)24-21(23)16-17/h1-5,8-11,17,22,24H,6-7,12-16H2.
What are the key properties of 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene?
15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene has a molecular weight of 346.47 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-phenoxybutyl)-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene is sourced from PubChem (CID 15149402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).