1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone

C25H39N3O3 — CID 8829362

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(CN2CCN(CC(=O)N3CC[C@H]4CCCC[C@H]4C3)CC2)cc1OC
InChIInChI=1S/C25H39N3O3/c1-19-14-23(30-2)24(31-3)15-22(19)16-26-10-12-27(13-11-26)18-25(29)28-9-8-20-6-4-5-7-21(20)17-28/h14-15,20-21H,4-13,16-18H2,1-3H3/t20-,21+/m1/s1
InChIKeyZTAGQSQWUIQNNI-RTWAWAEBSA-N
MW429.61 g/mol
LogP3.17
Rot. Bonds6

About 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 8829362) has the molecular formula C25H39N3O3 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID8829362
Molecular FormulaC25H39N3O3
Molecular Weight429.61 g/mol
Exact Mass429.30
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(CN2CCN(CC(=O)N3CC[C@H]4CCCC[C@H]4C3)CC2)cc1OC
InChIInChI=1S/C25H39N3O3/c1-19-14-23(30-2)24(31-3)15-22(19)16-26-10-12-27(13-11-26)18-25(29)28-9-8-20-6-4-5-7-21(20)17-28/h14-15,20-21H,4-13,16-18H2,1-3H3/t20-,21+/m1/s1
InChIKeyZTAGQSQWUIQNNI-RTWAWAEBSA-N
XLogP3.17
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
CID 24580217
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 43030406
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
CID 166273181
1-[4-[1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]piperidin-4-yl]piperidin-1-yl]ethanone
CID 155498928
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]ethanone
CID 95154601
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(4-methylsulfanylphenyl)acetamide
CID 16577500
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 8795277
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
N-(3-acetylphenyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8719414
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8719515

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 8829362) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone is COc1cc(C)c(CN2CCN(CC(=O)N3CC[C@H]4CCCC[C@H]4C3)CC2)cc1OC.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is ZTAGQSQWUIQNNI-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H39N3O3/c1-19-14-23(30-2)24(31-3)15-22(19)16-26-10-12-27(13-11-26)18-25(29)28-9-8-20-6-4-5-7-21(20)17-28/h14-15,20-21H,4-13,16-18H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 429.61 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 8829362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).