(6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane

C20H28BrN3O2 — CID 142331230

IUPAC(6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane
SMILESCC.O=C1CCC[C@@H](c2nc3cc(Br)ccc3n2C2CCC(O)CC2)N1
InChIInChI=1S/C18H22BrN3O2.C2H6/c19-11-4-9-16-15(10-11)21-18(14-2-1-3-17(24)20-14)22(16)12-5-7-13(23)8-6-12;1-2/h4,9-10,12-14,23H,1-3,5-8H2,(H,20,24);1-2H3/t12?,13?,14-;/m0./s1
InChIKeyQRRVUFBDRJYQOQ-WTMFEIAXSA-N
MW422.37 g/mol
LogP4.64
Rot. Bonds2

About (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane

(6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane (PubChem CID 142331230) has the molecular formula C20H28BrN3O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane.

Molecular Properties

Compound Name(6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane
PubChem CID142331230
Molecular FormulaC20H28BrN3O2
Molecular Weight422.37 g/mol
Exact Mass421.14
IUPAC Name(6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane
SMILESCC.O=C1CCC[C@@H](c2nc3cc(Br)ccc3n2C2CCC(O)CC2)N1
InChIInChI=1S/C18H22BrN3O2.C2H6/c19-11-4-9-16-15(10-11)21-18(14-2-1-3-17(24)20-14)22(16)12-5-7-13(23)8-6-12;1-2/h4,9-10,12-14,23H,1-3,5-8H2,(H,20,24);1-2H3/t12?,13?,14-;/m0./s1
InChIKeyQRRVUFBDRJYQOQ-WTMFEIAXSA-N
XLogP4.64
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane?
The IUPAC name of (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane (CID 142331230) is (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane.
What is the SMILES notation for (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane?
The canonical SMILES for (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane is CC.O=C1CCC[C@@H](c2nc3cc(Br)ccc3n2C2CCC(O)CC2)N1.
What is the InChIKey of (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane?
The InChIKey is QRRVUFBDRJYQOQ-WTMFEIAXSA-N. The full InChI is InChI=1S/C18H22BrN3O2.C2H6/c19-11-4-9-16-15(10-11)21-18(14-2-1-3-17(24)20-14)22(16)12-5-7-13(23)8-6-12;1-2/h4,9-10,12-14,23H,1-3,5-8H2,(H,20,24);1-2H3/t12?,13?,14-;/m0./s1.
What are the key properties of (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane?
(6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane has a molecular weight of 422.37 g/mol, XLogP of 4.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[5-bromo-1-(4-hydroxycyclohexyl)benzimidazol-2-yl]piperidin-2-one;ethane is sourced from PubChem (CID 142331230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).