(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

C22H24ClN3O5 — CID 118276452

About (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

(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 (PubChem CID 118276452) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118276452
• Molecular Formula: C22H24ClN3O5
• Molecular Weight: 445.90 g/mol
• Exact Mass: 445.14
• IUPAC Name: (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
• SMILES: OC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(N5CC[C@@H](O)C5)cc4)c(Cl)cc3[nH]2)[C@@H]1O
• InChI: 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)/t14-,19-,20-,21-/m1/s1
• InChIKey: UOUKHESRPHSBRD-AVQSHMDHSA-N
• XLogP: 1.95
• TPSA: 111.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.90
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is OC[C@H]1OC[C@@H](Oc2nc3cc(-c4ccc(N5CC[C@@H](O)C5)cc4)c(Cl)cc3[nH]2)[C@@H]1O.

What is the InChIKey of (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?

The InChIKey is UOUKHESRPHSBRD-AVQSHMDHSA-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)/t14-,19-,20-,21-/m1/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 118276452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).