[4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate

C29H38N4O3 — CID 71078485

IUPAC[4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate
SMILESCCCCc1ccc2nc(-c3ccc(N4CCC(OC5CCC(OC(C)=O)CC5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C29H38N4O3/c1-3-4-5-21-6-12-26-27(18-21)32-29(31-26)22-7-13-28(30-19-22)33-16-14-25(15-17-33)36-24-10-8-23(9-11-24)35-20(2)34/h6-7,12-13,18-19,23-25H,3-5,8-11,14-17H2,1-2H3,(H,31,32)
InChIKeyWPHOCEGOHHYZLE-UHFFFAOYSA-N
MW490.65 g/mol
LogP5.83
Rot. Bonds8

About [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate

[4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate (PubChem CID 71078485) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate.

Molecular Properties

Compound Name[4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate
PubChem CID71078485
Molecular FormulaC29H38N4O3
Molecular Weight490.65 g/mol
Exact Mass490.29
IUPAC Name[4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate
SMILESCCCCc1ccc2nc(-c3ccc(N4CCC(OC5CCC(OC(C)=O)CC5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C29H38N4O3/c1-3-4-5-21-6-12-26-27(18-21)32-29(31-26)22-7-13-28(30-19-22)33-16-14-25(15-17-33)36-24-10-8-23(9-11-24)35-20(2)34/h6-7,12-13,18-19,23-25H,3-5,8-11,14-17H2,1-2H3,(H,31,32)
InChIKeyWPHOCEGOHHYZLE-UHFFFAOYSA-N
XLogP5.83
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate?
The IUPAC name of [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate (CID 71078485) is [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate.
What is the SMILES notation for [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate?
The canonical SMILES for [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate is CCCCc1ccc2nc(-c3ccc(N4CCC(OC5CCC(OC(C)=O)CC5)CC4)nc3)[nH]c2c1.
What is the InChIKey of [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate?
The InChIKey is WPHOCEGOHHYZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-3-4-5-21-6-12-26-27(18-21)32-29(31-26)22-7-13-28(30-19-22)33-16-14-25(15-17-33)36-24-10-8-23(9-11-24)35-20(2)34/h6-7,12-13,18-19,23-25H,3-5,8-11,14-17H2,1-2H3,(H,31,32).
What are the key properties of [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate?
[4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate has a molecular weight of 490.65 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[5-(6-butyl-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl] acetate is sourced from PubChem (CID 71078485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).