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

C27H33N5O2 — CID 118338149

IUPAC[1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol
SMILESOCC1(CO)CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3nc[nH]c3c2)CC1
InChIInChI=1S/C27H33N5O2/c33-15-27(16-34)8-10-31(11-9-27)21-13-22(26-24(14-21)28-17-29-26)19-6-7-25-23(12-19)30-18-32(25)20-4-2-1-3-5-20/h6-7,12-14,17-18,20,33-34H,1-5,8-11,15-16H2,(H,28,29)
InChIKeyNMTMUHTZLIOKQY-UHFFFAOYSA-N
MW459.59 g/mol
LogP4.66
Rot. Bonds5

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

[1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol (PubChem CID 118338149) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol
PubChem CID118338149
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name[1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol
SMILESOCC1(CO)CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3nc[nH]c3c2)CC1
InChIInChI=1S/C27H33N5O2/c33-15-27(16-34)8-10-31(11-9-27)21-13-22(26-24(14-21)28-17-29-26)19-6-7-25-23(12-19)30-18-32(25)20-4-2-1-3-5-20/h6-7,12-14,17-18,20,33-34H,1-5,8-11,15-16H2,(H,28,29)
InChIKeyNMTMUHTZLIOKQY-UHFFFAOYSA-N
XLogP4.66
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
The IUPAC name of [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol (CID 118338149) is [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
The canonical SMILES for [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol is OCC1(CO)CCN(c2cc(-c3ccc4c(c3)ncn4C3CCCCC3)c3nc[nH]c3c2)CC1.
What is the InChIKey of [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
The InChIKey is NMTMUHTZLIOKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O2/c33-15-27(16-34)8-10-31(11-9-27)21-13-22(26-24(14-21)28-17-29-26)19-6-7-25-23(12-19)30-18-32(25)20-4-2-1-3-5-20/h6-7,12-14,17-18,20,33-34H,1-5,8-11,15-16H2,(H,28,29).
What are the key properties of [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol?
[1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol has a molecular weight of 459.59 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-(1-cyclohexylbenzimidazol-5-yl)-3H-benzimidazol-5-yl]-4-(hydroxymethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 118338149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).