2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C21H24ClN3O — CID 71704354

IUPAC2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12CN3CC(CC)(CN(C1)C3c1cc3ccccc3nc1Cl)C2=O
InChIInChI=1S/C21H24ClN3O/c1-3-20-10-24-12-21(4-2,19(20)26)13-25(11-20)18(24)15-9-14-7-5-6-8-16(14)23-17(15)22/h5-9,18H,3-4,10-13H2,1-2H3
InChIKeyLMTRUCGGNYILJG-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.89
Rot. Bonds3

About 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 71704354) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID71704354
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCCC12CN3CC(CC)(CN(C1)C3c1cc3ccccc3nc1Cl)C2=O
InChIInChI=1S/C21H24ClN3O/c1-3-20-10-24-12-21(4-2,19(20)26)13-25(11-20)18(24)15-9-14-7-5-6-8-16(14)23-17(15)22/h5-9,18H,3-4,10-13H2,1-2H3
InChIKeyLMTRUCGGNYILJG-UHFFFAOYSA-N
XLogP3.89
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 71704354) is 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CCC12CN3CC(CC)(CN(C1)C3c1cc3ccccc3nc1Cl)C2=O.
What is the InChIKey of 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is LMTRUCGGNYILJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-3-20-10-24-12-21(4-2,19(20)26)13-25(11-20)18(24)15-9-14-7-5-6-8-16(14)23-17(15)22/h5-9,18H,3-4,10-13H2,1-2H3.
What are the key properties of 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 369.90 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroquinolin-3-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 71704354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).