3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide

C18H30N4O — CID 72903478

IUPAC3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CC[C@@H]2CCCN3CCCC[C@H]23)n(C)n1
InChIInChI=1S/C18H30N4O/c1-14-12-16(21(2)20-14)13-19-18(23)9-8-15-6-5-11-22-10-4-3-7-17(15)22/h12,15,17H,3-11,13H2,1-2H3,(H,19,23)/t15-,17+/m0/s1
InChIKeyKTXCUJZSCZBLJK-DOTOQJQBSA-N
MW318.46 g/mol
LogP2.39
Rot. Bonds5

About 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide

3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide (PubChem CID 72903478) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
PubChem CID72903478
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
SMILESCc1cc(CNC(=O)CC[C@@H]2CCCN3CCCC[C@H]23)n(C)n1
InChIInChI=1S/C18H30N4O/c1-14-12-16(21(2)20-14)13-19-18(23)9-8-15-6-5-11-22-10-4-3-7-17(15)22/h12,15,17H,3-11,13H2,1-2H3,(H,19,23)/t15-,17+/m0/s1
InChIKeyKTXCUJZSCZBLJK-DOTOQJQBSA-N
XLogP2.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide with MolForge

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Related Compounds

N-[(2,5-dimethylpyrazol-3-yl)methyl]-3-[(3S)-1-methylpiperidin-3-yl]propanamide
CID 97146849
cis-(1R,3S)-3-[(2,5-dimethylpyrazol-3-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 74241443
(4R)-N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide
CID 97456255
N-[(2,5-dimethylpyrazol-3-yl)methyl]azepane-4-carboxamide;hydrochloride
CID 154900615
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[2-(6-oxo-1H-pyridin-2-yl)ethyl]propanamide
CID 119063763
N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
CID 56913217
3-(4-bromo-3-methylpyrazol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide
CID 19292814
3-cyclopentyl-N-(2,5-dimethylpyrazol-3-yl)propanamide
CID 35291168
N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpropanamide
CID 131005414
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
CID 122714860
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(4-bromophenyl)-1-methylpyrazole-5-carboxamide
CID 123132625
N-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 74239674

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide?
The IUPAC name of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide (CID 72903478) is 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide.
What is the SMILES notation for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide?
The canonical SMILES for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide is Cc1cc(CNC(=O)CC[C@@H]2CCCN3CCCC[C@H]23)n(C)n1.
What is the InChIKey of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide?
The InChIKey is KTXCUJZSCZBLJK-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H30N4O/c1-14-12-16(21(2)20-14)13-19-18(23)9-8-15-6-5-11-22-10-4-3-7-17(15)22/h12,15,17H,3-11,13H2,1-2H3,(H,19,23)/t15-,17+/m0/s1.
What are the key properties of 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide?
3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide has a molecular weight of 318.46 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-[(2,5-dimethylpyrazol-3-yl)methyl]propanamide is sourced from PubChem (CID 72903478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).