2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one

C26H26Cl2N2O3 — CID 21454997

IUPAC2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CCC(O)(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H26Cl2N2O3/c27-21-8-7-17(15-22(21)28)16-26(33)9-11-29(12-10-26)13-14-30-24(31)19-5-1-3-18-4-2-6-20(23(18)19)25(30)32/h1-8,15,24,31,33H,9-14,16H2
InChIKeyNIXRMUADIHYWHJ-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.66
Rot. Bonds5

About 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one

2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (PubChem CID 21454997) has the molecular formula C26H26Cl2N2O3 and a molecular weight of 485.41 g/mol. Its IUPAC name is 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
PubChem CID21454997
Molecular FormulaC26H26Cl2N2O3
Molecular Weight485.41 g/mol
Exact Mass484.13
IUPAC Name2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CCC(O)(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C26H26Cl2N2O3/c27-21-8-7-17(15-22(21)28)16-26(33)9-11-29(12-10-26)13-14-30-24(31)19-5-1-3-18-4-2-6-20(23(18)19)25(30)32/h1-8,15,24,31,33H,9-14,16H2
InChIKeyNIXRMUADIHYWHJ-UHFFFAOYSA-N
XLogP4.66
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (CID 21454997) is 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3cccc(c23)C(O)N1CCN1CCC(O)(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The InChIKey is NIXRMUADIHYWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N2O3/c27-21-8-7-17(15-22(21)28)16-26(33)9-11-29(12-10-26)13-14-30-24(31)19-5-1-3-18-4-2-6-20(23(18)19)25(30)32/h1-8,15,24,31,33H,9-14,16H2.
What are the key properties of 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one has a molecular weight of 485.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(3,4-dichlorophenyl)methyl]-4-hydroxypiperidin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 21454997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).