1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol

C22H25N3O — CID 3038961

IUPAC1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
SMILESOC(CN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccccc1
InChIInChI=1S/C22H25N3O/c26-22(16-6-2-1-3-7-16)15-24-10-11-25-14-21-19(12-17(25)13-24)18-8-4-5-9-20(18)23-21/h1-9,17,22-23,26H,10-15H2
InChIKeyCFJYQFKZJDCNJG-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.94
Rot. Bonds3

About 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol

1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol (PubChem CID 3038961) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol.

Molecular Properties

Compound Name1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
PubChem CID3038961
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol
SMILESOC(CN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccccc1
InChIInChI=1S/C22H25N3O/c26-22(16-6-2-1-3-7-16)15-24-10-11-25-14-21-19(12-17(25)13-24)18-8-4-5-9-20(18)23-21/h1-9,17,22-23,26H,10-15H2
InChIKeyCFJYQFKZJDCNJG-UHFFFAOYSA-N
XLogP2.94
TPSA42.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol?
The IUPAC name of 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol (CID 3038961) is 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol.
What is the SMILES notation for 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol?
The canonical SMILES for 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol is OC(CN1CCN2Cc3[nH]c4ccccc4c3CC2C1)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol?
The InChIKey is CFJYQFKZJDCNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c26-22(16-6-2-1-3-7-16)15-24-10-11-25-14-21-19(12-17(25)13-24)18-8-4-5-9-20(18)23-21/h1-9,17,22-23,26H,10-15H2.
What are the key properties of 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol?
1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol has a molecular weight of 347.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethanol is sourced from PubChem (CID 3038961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).