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

C25H41N3O3+2 — CID 8829335

IUPAC1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N3CCC[C@H]4CCCC[C@H]43)CC2)cc1OC
InChIInChI=1S/C25H39N3O3/c1-19-15-23(30-2)24(31-3)16-21(19)17-26-11-13-27(14-12-26)18-25(29)28-10-6-8-20-7-4-5-9-22(20)28/h15-16,20,22H,4-14,17-18H2,1-3H3/p+2/t20-,22-/m1/s1
InChIKeyFMHLUTULVHBUSH-IFMALSPDSA-P
MW431.62 g/mol
LogP0.48
Rot. Bonds6

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

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (PubChem CID 8829335) has the molecular formula C25H41N3O3+2 and a molecular weight of 431.62 g/mol. Its IUPAC name is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
PubChem CID8829335
Molecular FormulaC25H41N3O3+2
Molecular Weight431.62 g/mol
Exact Mass431.31
IUPAC Name1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
SMILESCOc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N3CCC[C@H]4CCCC[C@H]43)CC2)cc1OC
InChIInChI=1S/C25H39N3O3/c1-19-15-23(30-2)24(31-3)16-21(19)17-26-11-13-27(14-12-26)18-25(29)28-10-6-8-20-7-4-5-9-22(20)28/h15-16,20,22H,4-14,17-18H2,1-3H3/p+2/t20-,22-/m1/s1
InChIKeyFMHLUTULVHBUSH-IFMALSPDSA-P
XLogP0.48
TPSA47.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8829131
N-(cyclohexylcarbamoyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719636
2-[4-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917573
2-[4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 8917575
N-[(1S)-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8829722
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11932447
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719770
N-(cyclohexen-1-yl)-N-cyclopropyl-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 8719869
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone
CID 8872002
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200513
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 9200516
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The IUPAC name of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone (CID 8829335) is 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone.
What is the SMILES notation for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The canonical SMILES for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is COc1cc(C)c(C[NH+]2CC[NH+](CC(=O)N3CCC[C@H]4CCCC[C@H]43)CC2)cc1OC.
What is the InChIKey of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
The InChIKey is FMHLUTULVHBUSH-IFMALSPDSA-P. The full InChI is InChI=1S/C25H39N3O3/c1-19-15-23(30-2)24(31-3)16-21(19)17-26-11-13-27(14-12-26)18-25(29)28-10-6-8-20-7-4-5-9-22(20)28/h15-16,20,22H,4-14,17-18H2,1-3H3/p+2/t20-,22-/m1/s1.
What are the key properties of 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone?
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone has a molecular weight of 431.62 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]ethanone is sourced from PubChem (CID 8829335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).