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

C24H28Cl2N2O — CID 73346730

IUPAC2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@@H]1[C@@H](C)c2ccccc2[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2N2O/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3/t16-,17-,23-/m1/s1
InChIKeyPLYOATQTXPMHSZ-SEPYTNNBSA-N
MW431.41 g/mol
LogP5.71
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 73346730) has the molecular formula C24H28Cl2N2O and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID73346730
Molecular FormulaC24H28Cl2N2O
Molecular Weight431.41 g/mol
Exact Mass430.16
IUPAC Name2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESC[C@@H]1[C@@H](C)c2ccccc2[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H28Cl2N2O/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3/t16-,17-,23-/m1/s1
InChIKeyPLYOATQTXPMHSZ-SEPYTNNBSA-N
XLogP5.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.41
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 73346730) is 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is C[C@@H]1[C@@H](C)c2ccccc2[C@@H](CN2CCCC2)N1C(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is PLYOATQTXPMHSZ-SEPYTNNBSA-N. The full InChI is InChI=1S/C24H28Cl2N2O/c1-16-17(2)28(24(29)14-18-9-10-21(25)22(26)13-18)23(15-27-11-5-6-12-27)20-8-4-3-7-19(16)20/h3-4,7-10,13,16-17,23H,5-6,11-12,14-15H2,1-2H3/t16-,17-,23-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 431.41 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[(1S,3R,4S)-3,4-dimethyl-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 73346730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).