4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol

C26H26N4O2 — CID 122622061

IUPAC4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
SMILESOC1CCC(Oc2cc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)ccn2)CC1
InChIInChI=1S/C26H26N4O2/c31-19-6-8-20(9-7-19)32-25-16-18(14-15-27-25)21-10-11-22-26(29-21)30-23(12-13-24(30)28-22)17-4-2-1-3-5-17/h1-5,10-11,14-16,19-20,23,31H,6-9,12-13H2/t19?,20?,23-/m1/s1
InChIKeyHBEZAJJNGHSLPC-YABDQXBESA-N
MW426.52 g/mol
LogP4.71
Rot. Bonds4

About 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol

4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol (PubChem CID 122622061) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
PubChem CID122622061
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
SMILESOC1CCC(Oc2cc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)ccn2)CC1
InChIInChI=1S/C26H26N4O2/c31-19-6-8-20(9-7-19)32-25-16-18(14-15-27-25)21-10-11-22-26(29-21)30-23(12-13-24(30)28-22)17-4-2-1-3-5-17/h1-5,10-11,14-16,19-20,23,31H,6-9,12-13H2/t19?,20?,23-/m1/s1
InChIKeyHBEZAJJNGHSLPC-YABDQXBESA-N
XLogP4.71
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol?
The IUPAC name of 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol (CID 122622061) is 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol.
What is the SMILES notation for 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol?
The canonical SMILES for 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol is OC1CCC(Oc2cc(-c3ccc4nc5n(c4n3)[C@@H](c3ccccc3)CC5)ccn2)CC1.
What is the InChIKey of 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol?
The InChIKey is HBEZAJJNGHSLPC-YABDQXBESA-N. The full InChI is InChI=1S/C26H26N4O2/c31-19-6-8-20(9-7-19)32-25-16-18(14-15-27-25)21-10-11-22-26(29-21)30-23(12-13-24(30)28-22)17-4-2-1-3-5-17/h1-5,10-11,14-16,19-20,23,31H,6-9,12-13H2/t19?,20?,23-/m1/s1.
What are the key properties of 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol?
4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol has a molecular weight of 426.52 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol is sourced from PubChem (CID 122622061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).