2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C22H24Cl2N2O2 — CID 15005467

IUPAC2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@H]1CN1CCCC1
InChIInChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2/t20-/m1/s1
InChIKeyWRQRXSLULFCZOJ-HXUWFJFHSA-N
MW419.35 g/mol
LogP4.46
Rot. Bonds4

About 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 15005467) has the molecular formula C22H24Cl2N2O2 and a molecular weight of 419.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID15005467
Molecular FormulaC22H24Cl2N2O2
Molecular Weight419.35 g/mol
Exact Mass418.12
IUPAC Name2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@H]1CN1CCCC1
InChIInChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2/t20-/m1/s1
InChIKeyWRQRXSLULFCZOJ-HXUWFJFHSA-N
XLogP4.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 15005467) is 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@H]1CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is WRQRXSLULFCZOJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24Cl2N2O2/c23-18-7-6-15(12-19(18)24)13-22(28)26-11-8-17-16(4-3-5-21(17)27)20(26)14-25-9-1-2-10-25/h3-7,12,20,27H,1-2,8-11,13-14H2/t20-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 419.35 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 15005467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).