1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one

C24H33N3O2 — CID 9225743

IUPAC1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCOc1cccc(-n2nc(C)c(CCC(=O)N3CC[C@H]4CCCC[C@@H]4C3)c2C)c1
InChIInChI=1S/C24H33N3O2/c1-17-23(18(2)27(25-17)21-9-6-10-22(15-21)29-3)11-12-24(28)26-14-13-19-7-4-5-8-20(19)16-26/h6,9-10,15,19-20H,4-5,7-8,11-14,16H2,1-3H3/t19-,20-/m1/s1
InChIKeyCYASGBFMWZPVBV-WOJBJXKFSA-N
MW395.55 g/mol
LogP4.47
Rot. Bonds5

About 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one (PubChem CID 9225743) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
PubChem CID9225743
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Name1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
SMILESCOc1cccc(-n2nc(C)c(CCC(=O)N3CC[C@H]4CCCC[C@@H]4C3)c2C)c1
InChIInChI=1S/C24H33N3O2/c1-17-23(18(2)27(25-17)21-9-6-10-22(15-21)29-3)11-12-24(28)26-14-13-19-7-4-5-8-20(19)16-26/h6,9-10,15,19-20H,4-5,7-8,11-14,16H2,1-3H3/t19-,20-/m1/s1
InChIKeyCYASGBFMWZPVBV-WOJBJXKFSA-N
XLogP4.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9489833
1-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 70783790
4-[1-[3-(3-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91921363
N-(3,4-dimethylphenyl)-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 9039927
3-[3,5-dimethyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)pyrazol-4-yl]-1-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propan-1-one
CID 134349001
methyl 4-[3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]benzoate
CID 9068843
[(2R)-1-amino-1-oxopropan-2-yl] 3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propanoate
CID 8732968
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46654351
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 17471893
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-propylpiperidin-1-ium-4-yl)propanamide
CID 9293252
3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1S)-1-phenylethyl]propanamide
CID 9033059
3-[5-(3-methoxyphenoxy)-3-methyl-1-(3-methylphenyl)pyrazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 42850635

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
The IUPAC name of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one (CID 9225743) is 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one is COc1cccc(-n2nc(C)c(CCC(=O)N3CC[C@H]4CCCC[C@@H]4C3)c2C)c1.
What is the InChIKey of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
The InChIKey is CYASGBFMWZPVBV-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-17-23(18(2)27(25-17)21-9-6-10-22(15-21)29-3)11-12-24(28)26-14-13-19-7-4-5-8-20(19)16-26/h6,9-10,15,19-20H,4-5,7-8,11-14,16H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one?
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one has a molecular weight of 395.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]propan-1-one is sourced from PubChem (CID 9225743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).