8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

C22H29ClN2O2 — CID 11741027

IUPAC8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C22H29ClN2O2/c23-19-6-5-18-16-24(12-7-17(18)13-19)10-3-4-11-25-20(26)14-22(15-21(25)27)8-1-2-9-22/h5-6,13H,1-4,7-12,14-16H2
InChIKeyNQLGGYZENIWDCB-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.19
Rot. Bonds5

About 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione

8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 11741027) has the molecular formula C22H29ClN2O2 and a molecular weight of 388.94 g/mol. Its IUPAC name is 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID11741027
Molecular FormulaC22H29ClN2O2
Molecular Weight388.94 g/mol
Exact Mass388.19
IUPAC Name8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2cc(Cl)ccc2C1
InChIInChI=1S/C22H29ClN2O2/c23-19-6-5-18-16-24(12-7-17(18)13-19)10-3-4-11-25-20(26)14-22(15-21(25)27)8-1-2-9-22/h5-6,13H,1-4,7-12,14-16H2
InChIKeyNQLGGYZENIWDCB-UHFFFAOYSA-N
XLogP4.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione (CID 11741027) is 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCc2cc(Cl)ccc2C1.
What is the InChIKey of 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is NQLGGYZENIWDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O2/c23-19-6-5-18-16-24(12-7-17(18)13-19)10-3-4-11-25-20(26)14-22(15-21(25)27)8-1-2-9-22/h5-6,13H,1-4,7-12,14-16H2.
What are the key properties of 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 388.94 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 11741027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).