1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol

C22H24ClN3O5 — CID 123510960

IUPAC1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
SMILESOCC1OCC(Oc2nc3cc(-c4ccc(N5CCC(O)C5)cc4)c(Cl)cc3[nH]2)C1O
InChIInChI=1S/C22H24ClN3O5/c23-16-8-18-17(24-22(25-18)31-20-11-30-19(10-27)21(20)29)7-15(16)12-1-3-13(4-2-12)26-6-5-14(28)9-26/h1-4,7-8,14,19-21,27-29H,5-6,9-11H2,(H,24,25)
InChIKeyUOUKHESRPHSBRD-UHFFFAOYSA-N
MW445.90 g/mol
LogP1.95
Rot. Bonds5

About 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol

1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol (PubChem CID 123510960) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
PubChem CID123510960
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
SMILESOCC1OCC(Oc2nc3cc(-c4ccc(N5CCC(O)C5)cc4)c(Cl)cc3[nH]2)C1O
InChIInChI=1S/C22H24ClN3O5/c23-16-8-18-17(24-22(25-18)31-20-11-30-19(10-27)21(20)29)7-15(16)12-1-3-13(4-2-12)26-6-5-14(28)9-26/h1-4,7-8,14,19-21,27-29H,5-6,9-11H2,(H,24,25)
InChIKeyUOUKHESRPHSBRD-UHFFFAOYSA-N
XLogP1.95
TPSA111.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 118276452
(2R,3R,4R)-4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 162325759
(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 149374507
(3S)-1-[4-[2-[[(3R,3aR,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol
CID 138508979
(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 90043050
(2R,3S,5R)-5-[[6-chloro-5-[4-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 90059395
(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-(3-hydroxypropyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118640080
CID 176678872
CID 176678872
[4-[[6-chloro-5-[4-(4-pyrazol-1-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]oxolan-2-yl]methanol
CID 123178462
(2R)-4-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 144579788
5-[[6-chloro-5-[4-(4-morpholin-2-ylphenyl)phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 123934079

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol (CID 123510960) is 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol is OCC1OCC(Oc2nc3cc(-c4ccc(N5CCC(O)C5)cc4)c(Cl)cc3[nH]2)C1O.
What is the InChIKey of 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol?
The InChIKey is UOUKHESRPHSBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c23-16-8-18-17(24-22(25-18)31-20-11-30-19(10-27)21(20)29)7-15(16)12-1-3-13(4-2-12)26-6-5-14(28)9-26/h1-4,7-8,14,19-21,27-29H,5-6,9-11H2,(H,24,25).
What are the key properties of 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol?
1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol has a molecular weight of 445.90 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 123510960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).