[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

C21H24N2O3 — CID 4034846

IUPAC[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESCC(OC(=O)c1cccc(N(C)C)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3/c1-15(26-21(25)17-9-6-10-19(13-17)22(2)3)20(24)23-12-11-16-7-4-5-8-18(16)14-23/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeySZVMBCLMFODCPS-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.88
Rot. Bonds4

About [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (PubChem CID 4034846) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
PubChem CID4034846
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESCC(OC(=O)c1cccc(N(C)C)c1)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C21H24N2O3/c1-15(26-21(25)17-9-6-10-19(13-17)22(2)3)20(24)23-12-11-16-7-4-5-8-18(16)14-23/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeySZVMBCLMFODCPS-UHFFFAOYSA-N
XLogP2.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (CID 4034846) is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The canonical SMILES for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is CC(OC(=O)c1cccc(N(C)C)c1)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The InChIKey is SZVMBCLMFODCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15(26-21(25)17-9-6-10-19(13-17)22(2)3)20(24)23-12-11-16-7-4-5-8-18(16)14-23/h4-10,13,15H,11-12,14H2,1-3H3.
What are the key properties of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate has a molecular weight of 352.43 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 4034846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).