[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

C22H32ClN3O2 — CID 25446966

IUPAC[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1)N1CCCC1
InChIInChI=1S/C22H32ClN3O2/c23-19-3-4-21(27)18(15-19)16-24-11-7-20(8-12-24)25-13-5-17(6-14-25)22(28)26-9-1-2-10-26/h3-4,15,17,20,27H,1-2,5-14,16H2
InChIKeyRWGPKZLMWPUGJL-UHFFFAOYSA-N
MW405.97 g/mol
LogP3.34
Rot. Bonds4

About [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone

[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 25446966) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID25446966
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC Name[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCN(C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1)N1CCCC1
InChIInChI=1S/C22H32ClN3O2/c23-19-3-4-21(27)18(15-19)16-24-11-7-20(8-12-24)25-13-5-17(6-14-25)22(28)26-9-1-2-10-26/h3-4,15,17,20,27H,1-2,5-14,16H2
InChIKeyRWGPKZLMWPUGJL-UHFFFAOYSA-N
XLogP3.34
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone (CID 25446966) is [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCN(C2CCN(Cc3cc(Cl)ccc3O)CC2)CC1)N1CCCC1.
What is the InChIKey of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is RWGPKZLMWPUGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O2/c23-19-3-4-21(27)18(15-19)16-24-11-7-20(8-12-24)25-13-5-17(6-14-25)22(28)26-9-1-2-10-26/h3-4,15,17,20,27H,1-2,5-14,16H2.
What are the key properties of [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 405.97 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 25446966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).