3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one

C22H24ClN5O3 — CID 102089308

IUPAC3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(O)cccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H24ClN5O3/c23-14-5-6-17-16(13-14)24-22(31)28(17)15-7-11-26(12-8-15)9-2-10-27-18-3-1-4-19(29)20(18)25-21(27)30/h1,3-6,13,15,29H,2,7-12H2,(H,24,31)(H,25,30)
InChIKeySSPKJFSMLCWSGG-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.06
Rot. Bonds5

About 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one

3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one (PubChem CID 102089308) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one
PubChem CID102089308
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one
SMILESO=c1[nH]c2c(O)cccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C22H24ClN5O3/c23-14-5-6-17-16(13-14)24-22(31)28(17)15-7-11-26(12-8-15)9-2-10-27-18-3-1-4-19(29)20(18)25-21(27)30/h1,3-6,13,15,29H,2,7-12H2,(H,24,31)(H,25,30)
InChIKeySSPKJFSMLCWSGG-UHFFFAOYSA-N
XLogP3.06
TPSA99.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one (CID 102089308) is 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one is O=c1[nH]c2c(O)cccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one?
The InChIKey is SSPKJFSMLCWSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c23-14-5-6-17-16(13-14)24-22(31)28(17)15-7-11-26(12-8-15)9-2-10-27-18-3-1-4-19(29)20(18)25-21(27)30/h1,3-6,13,15,29H,2,7-12H2,(H,24,31)(H,25,30).
What are the key properties of 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one?
3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one has a molecular weight of 441.92 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-7-hydroxy-1H-benzimidazol-2-one is sourced from PubChem (CID 102089308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).