2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one

C25H22Cl2N2O2 — CID 21454996

IUPAC2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H22Cl2N2O2/c26-21-8-7-18(15-22(21)27)16-9-11-28(12-10-16)13-14-29-24(30)19-5-1-3-17-4-2-6-20(23(17)19)25(29)31/h1-9,15,24,30H,10-14H2
InChIKeySRMMYDSIFMLSTL-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.38
Rot. Bonds4

About 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one

2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (PubChem CID 21454996) has the molecular formula C25H22Cl2N2O2 and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
PubChem CID21454996
Molecular FormulaC25H22Cl2N2O2
Molecular Weight453.37 g/mol
Exact Mass452.11
IUPAC Name2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C25H22Cl2N2O2/c26-21-8-7-18(15-22(21)27)16-9-11-28(12-10-16)13-14-29-24(30)19-5-1-3-17-4-2-6-20(23(17)19)25(29)31/h1-9,15,24,30H,10-14H2
InChIKeySRMMYDSIFMLSTL-UHFFFAOYSA-N
XLogP5.38
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (CID 21454996) is 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The InChIKey is SRMMYDSIFMLSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2O2/c26-21-8-7-18(15-22(21)27)16-9-11-28(12-10-16)13-14-29-24(30)19-5-1-3-17-4-2-6-20(23(17)19)25(29)31/h1-9,15,24,30H,10-14H2.
What are the key properties of 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one has a molecular weight of 453.37 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 21454996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).