1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol

C24H38N2O4 — CID 177146084

IUPAC1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol
SMILESCO.COc1ccc(CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)C2CC2)c(OC)c1
InChIInChI=1S/C23H34N2O3.CH4O/c1-27-20-12-9-18(22(14-20)28-2)15-24(19-10-11-19)16-23(26)25-13-5-7-17-6-3-4-8-21(17)25;1-2/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;2H,1H3/t17-,21-;/m0./s1
InChIKeyCYFXICSZPKKHNT-PVMVIUQGSA-N
MW418.58 g/mol
LogP3.46
Rot. Bonds7

About 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol (PubChem CID 177146084) has the molecular formula C24H38N2O4 and a molecular weight of 418.58 g/mol. Its IUPAC name is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol.

Molecular Properties

Compound Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol
PubChem CID177146084
Molecular FormulaC24H38N2O4
Molecular Weight418.58 g/mol
Exact Mass418.28
IUPAC Name1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol
SMILESCO.COc1ccc(CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)C2CC2)c(OC)c1
InChIInChI=1S/C23H34N2O3.CH4O/c1-27-20-12-9-18(22(14-20)28-2)15-24(19-10-11-19)16-23(26)25-13-5-7-17-6-3-4-8-21(17)25;1-2/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;2H,1H3/t17-,21-;/m0./s1
InChIKeyCYFXICSZPKKHNT-PVMVIUQGSA-N
XLogP3.46
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol with MolForge

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Launch Full Analysis

Related Compounds

1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;N-methylmethanamine
CID 177146153
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine
CID 177146134
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetic acid
CID 39364524
2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]acetamide
CID 34960365
1-(azocan-1-yl)-2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]ethanone
CID 134007217
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-cyclopropylamino]acetic acid
CID 60834199
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone
CID 177146098
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)ethanone
CID 46595563
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028156
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200430
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-propan-2-ylacetamide
CID 34979795
(2R)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]-3-(3,3-dimethyl-2,2-diphenyloxasilinan-6-yl)propan-1-one
CID 177146143

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol?
The IUPAC name of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol (CID 177146084) is 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol.
What is the SMILES notation for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol?
The canonical SMILES for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol is CO.COc1ccc(CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)C2CC2)c(OC)c1.
What is the InChIKey of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol?
The InChIKey is CYFXICSZPKKHNT-PVMVIUQGSA-N. The full InChI is InChI=1S/C23H34N2O3.CH4O/c1-27-20-12-9-18(22(14-20)28-2)15-24(19-10-11-19)16-23(26)25-13-5-7-17-6-3-4-8-21(17)25;1-2/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;2H,1H3/t17-,21-;/m0./s1.
What are the key properties of 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol?
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol has a molecular weight of 418.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;methanol is sourced from PubChem (CID 177146084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).