5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile

C28H25N3O3 — CID 118552169

IUPAC5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCOCC4)cc2)C3)ccc1OC1COC1
InChIInChI=1S/C28H25N3O3/c29-16-22-13-20(3-6-28(22)34-24-17-33-18-24)25-7-8-30-27-15-21(14-26(25)27)19-1-4-23(5-2-19)31-9-11-32-12-10-31/h1-8,13-14,24H,9-12,15,17-18H2
InChIKeyIMXBHTWMSPWVJH-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.33
Rot. Bonds5

About 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile

5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile (PubChem CID 118552169) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
PubChem CID118552169
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile
SMILESN#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCOCC4)cc2)C3)ccc1OC1COC1
InChIInChI=1S/C28H25N3O3/c29-16-22-13-20(3-6-28(22)34-24-17-33-18-24)25-7-8-30-27-15-21(14-26(25)27)19-1-4-23(5-2-19)31-9-11-32-12-10-31/h1-8,13-14,24H,9-12,15,17-18H2
InChIKeyIMXBHTWMSPWVJH-UHFFFAOYSA-N
XLogP4.33
TPSA67.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

5-[6-(3,6-dihydro-2H-pyran-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 159373963
5-[2-(4-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71679191
methane;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-indol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[6-[4-(morpholin-4-ylmethyl)phenyl]-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[2-(4-piperazin-1-ylphenyl)-1H-indol-4-yl]benzonitrile
CID 159158464
tert-butyl 4-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-7H-cyclopenta[b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate;2-(oxan-4-yloxy)-5-[6-(1,2,3,6-tetrahydropyridin-4-yl)-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
CID 161095654
5-[3-ethenyl-2-[(4-morpholin-4-ylphenyl)methylamino]-4-pyridinyl]-2-(oxan-4-yloxy)benzonitrile
CID 118563775
5-[2-(3-morpholin-4-ylphenyl)furo[3,2-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 71664625
5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-3-yloxy)benzonitrile
CID 118551953
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
CID 118537640
2-(1,1-dioxothian-4-yl)oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
CID 118551882
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
2-(1-methylsulfonylpiperidin-4-yl)oxy-5-[6-(4-morpholin-4-ylphenyl)-7H-pyrrolo[3,2-d]pyrimidin-4-yl]benzonitrile
CID 146934938
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
The IUPAC name of 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile (CID 118552169) is 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
The canonical SMILES for 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile is N#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCOCC4)cc2)C3)ccc1OC1COC1.
What is the InChIKey of 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
The InChIKey is IMXBHTWMSPWVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c29-16-22-13-20(3-6-28(22)34-24-17-33-18-24)25-7-8-30-27-15-21(14-26(25)27)19-1-4-23(5-2-19)31-9-11-32-12-10-31/h1-8,13-14,24H,9-12,15,17-18H2.
What are the key properties of 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile?
5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile has a molecular weight of 451.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-morpholin-4-ylphenyl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxetan-3-yloxy)benzonitrile is sourced from PubChem (CID 118552169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).