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

C20H22N4O — CID 155510505

IUPAC[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N4O/c25-20(23-6-5-14-3-1-2-4-15(14)11-23)16-7-19(10-21-9-16)24-12-17-8-18(13-24)22-17/h1-4,7,9-10,17-18,22H,5-6,8,11-13H2
InChIKeyVIKPJXVYULNEFB-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.83
Rot. Bonds2

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

[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 155510505) 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-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID155510505
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-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H22N4O/c25-20(23-6-5-14-3-1-2-4-15(14)11-23)16-7-19(10-21-9-16)24-12-17-8-18(13-24)22-17/h1-4,7,9-10,17-18,22H,5-6,8,11-13H2
InChIKeyVIKPJXVYULNEFB-UHFFFAOYSA-N
XLogP1.83
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 ≤ 51.83
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-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 155510505) is [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1cncc(N2CC3CC(C2)N3)c1)N1CCc2ccccc2C1.
What is the InChIKey of [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is VIKPJXVYULNEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c25-20(23-6-5-14-3-1-2-4-15(14)11-23)16-7-19(10-21-9-16)24-12-17-8-18(13-24)22-17/h1-4,7,9-10,17-18,22H,5-6,8,11-13H2.
What are the key properties of [5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 1.83, 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-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 155510505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).