3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile

C65H52N6O — CID 165148306

IUPAC3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(Cc4cc(CC5(c6ccc(-c7cccc(C#N)c7)nc6)CCCC5)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C)ccc67)nc5)c4)CCCC3)cn2)c1
InChIInChI=1S/C65H52N6O/c1-43-20-24-57-56-18-11-19-58(62(56)72-63(57)71-43)61-25-21-49(40-68-61)54-16-3-4-17-55(54)50-34-45(37-64(28-5-6-29-64)51-22-26-59(69-41-51)47-13-9-12-44(33-47)39-66)32-46(35-50)38-65(30-7-8-31-65)52-23-27-60(70-42-52)48-14-10-15-53(36-48)67-2/h3-4,9-27,32-36,40-42H,5-8,28-31,37-38H2,1H3
InChIKeyFEHITTQEYICUHI-UHFFFAOYSA-N
MW933.17 g/mol
LogP16.34
Rot. Bonds11

About 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile

3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile (PubChem CID 165148306) has the molecular formula C65H52N6O and a molecular weight of 933.17 g/mol. Its IUPAC name is 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Name3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile
PubChem CID165148306
Molecular FormulaC65H52N6O
Molecular Weight933.17 g/mol
Exact Mass932.42
IUPAC Name3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2ccc(C3(Cc4cc(CC5(c6ccc(-c7cccc(C#N)c7)nc6)CCCC5)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C)ccc67)nc5)c4)CCCC3)cn2)c1
InChIInChI=1S/C65H52N6O/c1-43-20-24-57-56-18-11-19-58(62(56)72-63(57)71-43)61-25-21-49(40-68-61)54-16-3-4-17-55(54)50-34-45(37-64(28-5-6-29-64)51-22-26-59(69-41-51)47-13-9-12-44(33-47)39-66)32-46(35-50)38-65(30-7-8-31-65)52-23-27-60(70-42-52)48-14-10-15-53(36-48)67-2/h3-4,9-27,32-36,40-42H,5-8,28-31,37-38H2,1H3
InChIKeyFEHITTQEYICUHI-UHFFFAOYSA-N
XLogP16.34
TPSA92.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.17
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile 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-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)
CID 165148324
3-[5-[2-[3-[2-[6-(3-isocyanophenyl)-3-pyridinyl]phenyl]-5-[2-(6-phenyl-4-triphenylen-2-yl-3-pyridinyl)phenyl]phenyl]phenyl]-2-pyridinyl]benzonitrile
CID 153458014
3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenol
CID 154588908
CID 142296819
CID 142296819
CID 174044473
CID 174044473
2-methyl-8-(3-pyridin-2-ylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 140760585
5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171405169
8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 158586351
iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
CID 165149609
2-methyl-8-[5-methyl-4-(2-methyl-4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779482
2-methyl-8-[4-(4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176778940
2-methyl-8-(2-phenylfuro[3,2-b]pyridin-5-yl)-[1]benzofuro[2,3-b]pyridine
CID 155629013

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile?
The IUPAC name of 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile (CID 165148306) is 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile.
What is the SMILES notation for 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile?
The canonical SMILES for 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc(C3(Cc4cc(CC5(c6ccc(-c7cccc(C#N)c7)nc6)CCCC5)cc(-c5ccccc5-c5ccc(-c6cccc7c6oc6nc(C)ccc67)nc5)c4)CCCC3)cn2)c1.
What is the InChIKey of 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile?
The InChIKey is FEHITTQEYICUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H52N6O/c1-43-20-24-57-56-18-11-19-58(62(56)72-63(57)71-43)61-25-21-49(40-68-61)54-16-3-4-17-55(54)50-34-45(37-64(28-5-6-29-64)51-22-26-59(69-41-51)47-13-9-12-44(33-47)39-66)32-46(35-50)38-65(30-7-8-31-65)52-23-27-60(70-42-52)48-14-10-15-53(36-48)67-2/h3-4,9-27,32-36,40-42H,5-8,28-31,37-38H2,1H3.
What are the key properties of 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile?
3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile has a molecular weight of 933.17 g/mol, XLogP of 16.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile is sourced from PubChem (CID 165148306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).