3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C22H21ClN4O — CID 60504562

IUPAC3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Cl)c3cccnc23)CC1
InChIInChI=1S/C22H21ClN4O/c23-18-8-7-15(21-17(18)4-3-11-24-21)14-26-12-9-16(10-13-26)27-20-6-2-1-5-19(20)25-22(27)28/h1-8,11,16H,9-10,12-14H2,(H,25,28)
InChIKeyBXONEXBXFUVOSV-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.37
Rot. Bonds3

About 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 60504562) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID60504562
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Cl)c3cccnc23)CC1
InChIInChI=1S/C22H21ClN4O/c23-18-8-7-15(21-17(18)4-3-11-24-21)14-26-12-9-16(10-13-26)27-20-6-2-1-5-19(20)25-22(27)28/h1-8,11,16H,9-10,12-14H2,(H,25,28)
InChIKeyBXONEXBXFUVOSV-UHFFFAOYSA-N
XLogP4.37
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 60504562) is 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Cl)c3cccnc23)CC1.
What is the InChIKey of 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is BXONEXBXFUVOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-18-8-7-15(21-17(18)4-3-11-24-21)14-26-12-9-16(10-13-26)27-20-6-2-1-5-19(20)25-22(27)28/h1-8,11,16H,9-10,12-14H2,(H,25,28).
What are the key properties of 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 392.89 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 60504562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).