2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine

C26H25N3O2 — CID 21100474

IUPAC2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine
SMILESCc1nc(Oc2ccccc2)c2nc(C)n(CCOCC#Cc3ccccc3)c2c1C
InChIInChI=1S/C26H25N3O2/c1-19-20(2)27-26(31-23-14-8-5-9-15-23)24-25(19)29(21(3)28-24)16-18-30-17-10-13-22-11-6-4-7-12-22/h4-9,11-12,14-15H,16-18H2,1-3H3
InChIKeyCIQUGPDNILBKNU-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.22
Rot. Bonds6

About 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine

2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine (PubChem CID 21100474) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine.

Molecular Properties

Compound Name2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine
PubChem CID21100474
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine
SMILESCc1nc(Oc2ccccc2)c2nc(C)n(CCOCC#Cc3ccccc3)c2c1C
InChIInChI=1S/C26H25N3O2/c1-19-20(2)27-26(31-23-14-8-5-9-15-23)24-25(19)29(21(3)28-24)16-18-30-17-10-13-22-11-6-4-7-12-22/h4-9,11-12,14-15H,16-18H2,1-3H3
InChIKeyCIQUGPDNILBKNU-UHFFFAOYSA-N
XLogP5.22
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine?
The IUPAC name of 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine (CID 21100474) is 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine.
What is the SMILES notation for 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine?
The canonical SMILES for 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine is Cc1nc(Oc2ccccc2)c2nc(C)n(CCOCC#Cc3ccccc3)c2c1C.
What is the InChIKey of 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine?
The InChIKey is CIQUGPDNILBKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-19-20(2)27-26(31-23-14-8-5-9-15-23)24-25(19)29(21(3)28-24)16-18-30-17-10-13-22-11-6-4-7-12-22/h4-9,11-12,14-15H,16-18H2,1-3H3.
What are the key properties of 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine?
2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine has a molecular weight of 411.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trimethyl-4-phenoxy-1-[2-(3-phenylprop-2-ynoxy)ethyl]imidazo[4,5-c]pyridine is sourced from PubChem (CID 21100474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).