2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one

C14H22N4O — CID 45214548

IUPAC2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CCN2C[C@H]3CC[C@H]2C3)c(=O)c1
InChIInChI=1S/C14H22N4O/c1-16(2)13-8-14(19)18(15-9-13)6-5-17-10-11-3-4-12(17)7-11/h8-9,11-12H,3-7,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRQKDIEJOMDVIIV-RYUDHWBXSA-N
MW262.36 g/mol
LogP0.79
Rot. Bonds4

About 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one

2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 45214548) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID45214548
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CCN2C[C@H]3CC[C@H]2C3)c(=O)c1
InChIInChI=1S/C14H22N4O/c1-16(2)13-8-14(19)18(15-9-13)6-5-17-10-11-3-4-12(17)7-11/h8-9,11-12H,3-7,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyRQKDIEJOMDVIIV-RYUDHWBXSA-N
XLogP0.79
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one (CID 45214548) is 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(CCN2C[C@H]3CC[C@H]2C3)c(=O)c1.
What is the InChIKey of 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is RQKDIEJOMDVIIV-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N4O/c1-16(2)13-8-14(19)18(15-9-13)6-5-17-10-11-3-4-12(17)7-11/h8-9,11-12H,3-7,10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one?
2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 262.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]ethyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 45214548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).