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

C25H36N4O — CID 99996597

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H36N4O/c1-19-23(20(2)29(27-19)18-21-9-4-3-5-10-21)13-14-25(30)26-17-22-11-8-16-28-15-7-6-12-24(22)28/h3-5,9-10,22,24H,6-8,11-18H2,1-2H3,(H,26,30)/t22-,24+/m0/s1
InChIKeyLRAADKDNNOIIOU-LADGPHEKSA-N
MW408.59 g/mol
LogP3.86
Rot. Bonds7

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

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide (PubChem CID 99996597) has the molecular formula C25H36N4O and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide
PubChem CID99996597
Molecular FormulaC25H36N4O
Molecular Weight408.59 g/mol
Exact Mass408.29
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C25H36N4O/c1-19-23(20(2)29(27-19)18-21-9-4-3-5-10-21)13-14-25(30)26-17-22-11-8-16-28-15-7-6-12-24(22)28/h3-5,9-10,22,24H,6-8,11-18H2,1-2H3,(H,26,30)/t22-,24+/m0/s1
InChIKeyLRAADKDNNOIIOU-LADGPHEKSA-N
XLogP3.86
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-2,5-dioxo-1-(2-phenylethyl)imidazolidin-4-yl]propanamide
CID 91638354
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 162917797
(3S)-3-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]piperidine-1,3-dicarboxamide
CID 8944646
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 71951013
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-(cyclopropylmethylamino)acetamide
CID 119694423
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[(3R)-3-hydroxypiperidin-1-yl]acetamide
CID 36923501
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[3,5-dimethyl-1-(2-methylprop-2-enyl)pyrazol-4-yl]-N-methylpropanamide
CID 129490722
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,3-dicyclopropylpropanamide
CID 48574002
2-cyclopropyl-2-[3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]propanoylamino]acetic acid
CID 119213968
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 100906249
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-1-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124686651
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24532850

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-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide (CID 99996597) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-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-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide is Cc1nn(Cc2ccccc2)c(C)c1CCC(=O)NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide?
The InChIKey is LRAADKDNNOIIOU-LADGPHEKSA-N. The full InChI is InChI=1S/C25H36N4O/c1-19-23(20(2)29(27-19)18-21-9-4-3-5-10-21)13-14-25(30)26-17-22-11-8-16-28-15-7-6-12-24(22)28/h3-5,9-10,22,24H,6-8,11-18H2,1-2H3,(H,26,30)/t22-,24+/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-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide has a molecular weight of 408.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1-benzyl-3,5-dimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 99996597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).