1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one

C24H26ClN3O2 — CID 58349758

IUPAC1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one
SMILESO=C(Cc1cccc2cccnc12)CN1CCC(Nc2cccc(Cl)c2CO)CC1
InChIInChI=1S/C24H26ClN3O2/c25-22-7-2-8-23(21(22)16-29)27-19-9-12-28(13-10-19)15-20(30)14-18-5-1-4-17-6-3-11-26-24(17)18/h1-8,11,19,27,29H,9-10,12-16H2
InChIKeyHLMAAKWLKCZZTE-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.07
Rot. Bonds7

About 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one

1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one (PubChem CID 58349758) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one.

Molecular Properties

Compound Name1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one
PubChem CID58349758
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one
SMILESO=C(Cc1cccc2cccnc12)CN1CCC(Nc2cccc(Cl)c2CO)CC1
InChIInChI=1S/C24H26ClN3O2/c25-22-7-2-8-23(21(22)16-29)27-19-9-12-28(13-10-19)15-20(30)14-18-5-1-4-17-6-3-11-26-24(17)18/h1-8,11,19,27,29H,9-10,12-16H2
InChIKeyHLMAAKWLKCZZTE-UHFFFAOYSA-N
XLogP4.07
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one?
The IUPAC name of 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one (CID 58349758) is 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one.
What is the SMILES notation for 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one?
The canonical SMILES for 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one is O=C(Cc1cccc2cccnc12)CN1CCC(Nc2cccc(Cl)c2CO)CC1.
What is the InChIKey of 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one?
The InChIKey is HLMAAKWLKCZZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c25-22-7-2-8-23(21(22)16-29)27-19-9-12-28(13-10-19)15-20(30)14-18-5-1-4-17-6-3-11-26-24(17)18/h1-8,11,19,27,29H,9-10,12-16H2.
What are the key properties of 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one?
1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one has a molecular weight of 423.94 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-2-(hydroxymethyl)anilino]piperidin-1-yl]-3-quinolin-8-ylpropan-2-one is sourced from PubChem (CID 58349758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).