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[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

C20H22N4O — CID 155561319

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCCc2ccccc21
InChIInChI=1S/C20H22N4O/c25-20(24-7-3-5-14-4-1-2-6-19(14)24)15-8-18(11-21-10-15)23-12-16-9-17(13-23)22-16/h1-2,4,6,8,10-11,16-17,22H,3,5,7,9,12-13H2
InChIKeyXMYWPQXQUQJAEN-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.23
Rot. Bonds2

About [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 155561319) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID155561319
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILESO=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCCc2ccccc21
InChIInChI=1S/C20H22N4O/c25-20(24-7-3-5-14-4-1-2-6-19(14)24)15-8-18(11-21-10-15)23-12-16-9-17(13-23)22-16/h1-2,4,6,8,10-11,16-17,22H,3,5,7,9,12-13H2
InChIKeyXMYWPQXQUQJAEN-UHFFFAOYSA-N
XLogP2.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 155561319) is [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is O=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCCc2ccccc21.
What is the InChIKey of [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is XMYWPQXQUQJAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-20(24-7-3-5-14-4-1-2-6-19(14)24)15-8-18(11-21-10-15)23-12-16-9-17(13-23)22-16/h1-2,4,6,8,10-11,16-17,22H,3,5,7,9,12-13H2.
What are the key properties of [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone?
[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 155561319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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