(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol

C26H31N5O2 — CID 118338197

IUPAC(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3nc[nH]c3c2)C[C@@H]1O
InChIInChI=1S/C26H31N5O2/c32-14-18-8-9-30(13-25(18)33)20-11-21(26-23(12-20)27-15-28-26)17-6-7-24-22(10-17)29-16-31(24)19-4-2-1-3-5-19/h6-7,10-12,15-16,18-19,25,32-33H,1-5,8-9,13-14H2,(H,27,28)/t18-,25+/m1/s1
InChIKeyNINHUQLDRAYCMK-CJAUYULYSA-N
MW445.57 g/mol
LogP4.26
Rot. Bonds4

About (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol

(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol (PubChem CID 118338197) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol
PubChem CID118338197
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol
SMILESOC[C@H]1CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3nc[nH]c3c2)C[C@@H]1O
InChIInChI=1S/C26H31N5O2/c32-14-18-8-9-30(13-25(18)33)20-11-21(26-23(12-20)27-15-28-26)17-6-7-24-22(10-17)29-16-31(24)19-4-2-1-3-5-19/h6-7,10-12,15-16,18-19,25,32-33H,1-5,8-9,13-14H2,(H,27,28)/t18-,25+/m1/s1
InChIKeyNINHUQLDRAYCMK-CJAUYULYSA-N
XLogP4.26
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol?
The IUPAC name of (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol (CID 118338197) is (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol?
The canonical SMILES for (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol is OC[C@H]1CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3nc[nH]c3c2)C[C@@H]1O.
What is the InChIKey of (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol?
The InChIKey is NINHUQLDRAYCMK-CJAUYULYSA-N. The full InChI is InChI=1S/C26H31N5O2/c32-14-18-8-9-30(13-25(18)33)20-11-21(26-23(12-20)27-15-28-26)17-6-7-24-22(10-17)29-16-31(24)19-4-2-1-3-5-19/h6-7,10-12,15-16,18-19,25,32-33H,1-5,8-9,13-14H2,(H,27,28)/t18-,25+/m1/s1.
What are the key properties of (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol?
(3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol has a molecular weight of 445.57 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-3-ol is sourced from PubChem (CID 118338197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).