3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C19H23N3O3 — CID 4028655

IUPAC3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N3O3/c23-16(21-11-8-14-6-2-3-7-15(14)12-21)13-22-17(24)19(20-18(22)25)9-4-1-5-10-19/h2-3,6-7H,1,4-5,8-13H2,(H,20,25)
InChIKeyASQKWKBWEGNBDL-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.83
Rot. Bonds2

About 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 4028655) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID4028655
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESO=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H23N3O3/c23-16(21-11-8-14-6-2-3-7-15(14)12-21)13-22-17(24)19(20-18(22)25)9-4-1-5-10-19/h2-3,6-7H,1,4-5,8-13H2,(H,20,25)
InChIKeyASQKWKBWEGNBDL-UHFFFAOYSA-N
XLogP1.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 4028655) is 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is ASQKWKBWEGNBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c23-16(21-11-8-14-6-2-3-7-15(14)12-21)13-22-17(24)19(20-18(22)25)9-4-1-5-10-19/h2-3,6-7H,1,4-5,8-13H2,(H,20,25).
What are the key properties of 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 341.41 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 4028655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).