[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone

C17H23N3O — CID 74243902

IUPAC[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
SMILESO=C(c1cnc2c(c1)CCCC2)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C17H23N3O/c21-17(20-14-5-6-15(20)11-18-8-7-14)13-9-12-3-1-2-4-16(12)19-10-13/h9-10,14-15,18H,1-8,11H2/t14-,15+/m1/s1
InChIKeyVRAQLUUFEHFVFE-CABCVRRESA-N
MW285.39 g/mol
LogP1.93
Rot. Bonds1

About [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone

[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone (PubChem CID 74243902) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone.

Molecular Properties

Compound Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
PubChem CID74243902
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
SMILESO=C(c1cnc2c(c1)CCCC2)N1[C@H]2CCNC[C@@H]1CC2
InChIInChI=1S/C17H23N3O/c21-17(20-14-5-6-15(20)11-18-8-7-14)13-9-12-3-1-2-4-16(12)19-10-13/h9-10,14-15,18H,1-8,11H2/t14-,15+/m1/s1
InChIKeyVRAQLUUFEHFVFE-CABCVRRESA-N
XLogP1.93
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The IUPAC name of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone (CID 74243902) is [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone.
What is the SMILES notation for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The canonical SMILES for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone is O=C(c1cnc2c(c1)CCCC2)N1[C@H]2CCNC[C@@H]1CC2.
What is the InChIKey of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
The InChIKey is VRAQLUUFEHFVFE-CABCVRRESA-N. The full InChI is InChI=1S/C17H23N3O/c21-17(20-14-5-6-15(20)11-18-8-7-14)13-9-12-3-1-2-4-16(12)19-10-13/h9-10,14-15,18H,1-8,11H2/t14-,15+/m1/s1.
What are the key properties of [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone?
[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone has a molecular weight of 285.39 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone is sourced from PubChem (CID 74243902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).