2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one

C17H26N4O2 — CID 72838190

IUPAC2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(=O)c1
InChIInChI=1S/C17H26N4O2/c1-19(2)15-9-16(22)21(18-10-15)12-17(23)20-8-7-13-5-3-4-6-14(13)11-20/h9-10,13-14H,3-8,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKNLUTCQUHMRLQD-KBPBESRZSA-N
MW318.42 g/mol
LogP1.35
Rot. Bonds3

About 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one

2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 72838190) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID72838190
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(CC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(=O)c1
InChIInChI=1S/C17H26N4O2/c1-19(2)15-9-16(22)21(18-10-15)12-17(23)20-8-7-13-5-3-4-6-14(13)11-20/h9-10,13-14H,3-8,11-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyKNLUTCQUHMRLQD-KBPBESRZSA-N
XLogP1.35
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one (CID 72838190) is 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(CC(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(=O)c1.
What is the InChIKey of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is KNLUTCQUHMRLQD-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-19(2)15-9-16(22)21(18-10-15)12-17(23)20-8-7-13-5-3-4-6-14(13)11-20/h9-10,13-14H,3-8,11-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one?
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 318.42 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 72838190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).