(3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol

C26H27N3O2 — CID 170535571

IUPAC(3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol
SMILESCOc1cc(-c2nc3c(C)c(-c4ccccc4)ccc3[nH]2)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C26H27N3O2/c1-17-22(18-6-4-3-5-7-18)10-11-23-25(17)28-26(27-23)19-8-9-20(24(14-19)31-2)15-29-13-12-21(30)16-29/h3-11,14,21,30H,12-13,15-16H2,1-2H3,(H,27,28)/t21-/m1/s1
InChIKeyOESJJRCBRGCYTE-OAQYLSRUSA-N
MW413.52 g/mol
LogP4.78
Rot. Bonds5

About (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol

(3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol (PubChem CID 170535571) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol
PubChem CID170535571
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol
SMILESCOc1cc(-c2nc3c(C)c(-c4ccccc4)ccc3[nH]2)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C26H27N3O2/c1-17-22(18-6-4-3-5-7-18)10-11-23-25(17)28-26(27-23)19-8-9-20(24(14-19)31-2)15-29-13-12-21(30)16-29/h3-11,14,21,30H,12-13,15-16H2,1-2H3,(H,27,28)/t21-/m1/s1
InChIKeyOESJJRCBRGCYTE-OAQYLSRUSA-N
XLogP4.78
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol (CID 170535571) is (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol is COc1cc(-c2nc3c(C)c(-c4ccccc4)ccc3[nH]2)ccc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol?
The InChIKey is OESJJRCBRGCYTE-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-17-22(18-6-4-3-5-7-18)10-11-23-25(17)28-26(27-23)19-8-9-20(24(14-19)31-2)15-29-13-12-21(30)16-29/h3-11,14,21,30H,12-13,15-16H2,1-2H3,(H,27,28)/t21-/m1/s1.
What are the key properties of (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol?
(3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 413.52 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-methoxy-4-(4-methyl-5-phenyl-1H-benzimidazol-2-yl)phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 170535571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).