3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one

C21H24Cl2N2O3 — CID 178103230

IUPAC3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccncc1C(O)[C@H]1CCCCN1C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O3/c1-28-19-9-10-24-13-15(19)21(27)18-4-2-3-11-25(18)20(26)8-6-14-5-7-16(22)17(23)12-14/h5,7,9-10,12-13,18,21,27H,2-4,6,8,11H2,1H3/t18-,21?/m1/s1
InChIKeyHNHYLGHJVCSXNI-ITUIMRKVSA-N
MW423.34 g/mol
LogP4.44
Rot. Bonds6

About 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one

3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 178103230) has the molecular formula C21H24Cl2N2O3 and a molecular weight of 423.34 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one
PubChem CID178103230
Molecular FormulaC21H24Cl2N2O3
Molecular Weight423.34 g/mol
Exact Mass422.12
IUPAC Name3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one
SMILESCOc1ccncc1C(O)[C@H]1CCCCN1C(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24Cl2N2O3/c1-28-19-9-10-24-13-15(19)21(27)18-4-2-3-11-25(18)20(26)8-6-14-5-7-16(22)17(23)12-14/h5,7,9-10,12-13,18,21,27H,2-4,6,8,11H2,1H3/t18-,21?/m1/s1
InChIKeyHNHYLGHJVCSXNI-ITUIMRKVSA-N
XLogP4.44
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one (CID 178103230) is 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one is COc1ccncc1C(O)[C@H]1CCCCN1C(=O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is HNHYLGHJVCSXNI-ITUIMRKVSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3/c1-28-19-9-10-24-13-15(19)21(27)18-4-2-3-11-25(18)20(26)8-6-14-5-7-16(22)17(23)12-14/h5,7,9-10,12-13,18,21,27H,2-4,6,8,11H2,1H3/t18-,21?/m1/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one?
3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 423.34 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-[(2R)-2-[hydroxy-(4-methoxy-3-pyridinyl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 178103230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).