N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

C21H32N6O2 — CID 91637117

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCC(C)Oc1ccc2nnc(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2n1
InChIInChI=1S/C21H32N6O2/c1-15(2)29-21-11-9-19-24-23-18(27(19)25-21)8-10-20(28)22-14-16-6-5-13-26-12-4-3-7-17(16)26/h9,11,15-17H,3-8,10,12-14H2,1-2H3,(H,22,28)/t16-,17+/m0/s1
InChIKeyCTYGFLJDFHPSFA-DLBZAZTESA-N
MW400.53 g/mol
LogP2.22
Rot. Bonds7

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (PubChem CID 91637117) has the molecular formula C21H32N6O2 and a molecular weight of 400.53 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
PubChem CID91637117
Molecular FormulaC21H32N6O2
Molecular Weight400.53 g/mol
Exact Mass400.26
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
SMILESCC(C)Oc1ccc2nnc(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2n1
InChIInChI=1S/C21H32N6O2/c1-15(2)29-21-11-9-19-24-23-18(27(19)25-21)8-10-20(28)22-14-16-6-5-13-26-12-4-3-7-17(16)26/h9,11,15-17H,3-8,10,12-14H2,1-2H3,(H,22,28)/t16-,17+/m0/s1
InChIKeyCTYGFLJDFHPSFA-DLBZAZTESA-N
XLogP2.22
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide with MolForge

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Related Compounds

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CID 60179270
CID 60179395
CID 60179395
CID 71829767
CID 71829767
CID 91636941
CID 91636941
CID 91637407
CID 91637407
CID 91637505
CID 91637505
CID 91638814
CID 91638814
CID 91640548
CID 91640548

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide (CID 91637117) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is CC(C)Oc1ccc2nnc(CCC(=O)NC[C@@H]3CCCN4CCCC[C@H]34)n2n1.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
The InChIKey is CTYGFLJDFHPSFA-DLBZAZTESA-N. The full InChI is InChI=1S/C21H32N6O2/c1-15(2)29-21-11-9-19-24-23-18(27(19)25-21)8-10-20(28)22-14-16-6-5-13-26-12-4-3-7-17(16)26/h9,11,15-17H,3-8,10,12-14H2,1-2H3,(H,22,28)/t16-,17+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide has a molecular weight of 400.53 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(6-propan-2-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide is sourced from PubChem (CID 91637117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).