2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine

C46H39N7O — CID 139640907

IUPAC2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2oc3ccccc3c2Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H39N7O/c1-4-41-48-43-31(2)28-32(3)47-45(43)52(41)30-33-24-26-34(27-25-33)44-39(38-22-14-15-23-40(38)54-44)29-42-49-50-51-53(42)46(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-28H,4,29-30H2,1-3H3
InChIKeyKMUQIZPOCSMZAE-UHFFFAOYSA-N
MW705.87 g/mol
LogP9.49
Rot. Bonds10

About 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine

2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine (PubChem CID 139640907) has the molecular formula C46H39N7O and a molecular weight of 705.87 g/mol. Its IUPAC name is 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine
PubChem CID139640907
Molecular FormulaC46H39N7O
Molecular Weight705.87 g/mol
Exact Mass705.32
IUPAC Name2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2oc3ccccc3c2Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C46H39N7O/c1-4-41-48-43-31(2)28-32(3)47-45(43)52(41)30-33-24-26-34(27-25-33)44-39(38-22-14-15-23-40(38)54-44)29-42-49-50-51-53(42)46(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-28H,4,29-30H2,1-3H3
InChIKeyKMUQIZPOCSMZAE-UHFFFAOYSA-N
XLogP9.49
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.87
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-11-[(1-trityltetrazol-5-yl)methyl]-5,6-dihydrobenzo[b][1]benzazepine
CID 18948535
2-[3-chloro-5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-1-benzofuran-2-yl]benzoic acid
CID 19022750
3-[[4-[5-(4-bromophenyl)-2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 167346351
4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-phenylaniline
CID 23156166
2-ethyl-3-[[4-[1-ethyl-5-methyl-3-(1-trityltetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-N,7-dimethylimidazo[4,5-b]pyridine-5-carboxamide
CID 67885790
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-benzothiophene-2-carboxylic acid
CID 139640862
N-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-phenylmethylidene]hydroxylamine
CID 86615033
3-[2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135955631
2-ethyl-5,7-dimethyl-3-[[4-[3-methyl-5-phenoxy-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 138707080
4-amino-N'-[amino(trityl)amino]-2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzenecarboximidamide
CID 145432635
2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-N'-hydrazinyl-4-phenylbenzenecarboximidamide
CID 145432665
2-(dimethylamino)-4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
CID 11442998

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine (CID 139640907) is 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2oc3ccccc3c2Cc2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is KMUQIZPOCSMZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39N7O/c1-4-41-48-43-31(2)28-32(3)47-45(43)52(41)30-33-24-26-34(27-25-33)44-39(38-22-14-15-23-40(38)54-44)29-42-49-50-51-53(42)46(35-16-8-5-9-17-35,36-18-10-6-11-19-36)37-20-12-7-13-21-37/h5-28H,4,29-30H2,1-3H3.
What are the key properties of 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine?
2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 705.87 g/mol, XLogP of 9.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5,7-dimethyl-3-[[4-[3-[(1-trityltetrazol-5-yl)methyl]-1-benzofuran-2-yl]phenyl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 139640907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).