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

C25H41N3O3 — CID 177146153

IUPAC1-[(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
SMILESCNC.COc1ccc(CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)C2CC2)c(OC)c1
InChIInChI=1S/C23H34N2O3.C2H7N/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;1-3-2/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;3H,1-2H3/t17-,21-;/m0./s1
InChIKeyTUEUQODBQFJQBZ-PVMVIUQGSA-N
MW431.62 g/mol
LogP3.68
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;N-methylmethanamine

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 (PubChem CID 177146153) has the molecular formula C25H41N3O3 and a molecular weight of 431.62 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;N-methylmethanamine.

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;N-methylmethanamine
PubChem CID177146153
Molecular FormulaC25H41N3O3
Molecular Weight431.62 g/mol
Exact Mass431.31
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;N-methylmethanamine
SMILESCNC.COc1ccc(CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)C2CC2)c(OC)c1
InChIInChI=1S/C23H34N2O3.C2H7N/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;1-3-2/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;3H,1-2H3/t17-,21-;/m0./s1
InChIKeyTUEUQODBQFJQBZ-PVMVIUQGSA-N
XLogP3.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.62
LogP ≤ 53.68
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;N-methylmethanamine with MolForge

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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;methanol
CID 177146084
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
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone
CID 177146098
2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]-cyclopropylamino]acetic acid
CID 60834199
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-propan-2-ylacetamide
CID 34979795
3-cyclohexyl-1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]urea
CID 4276870
1-cyclopentyl-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 74231555
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

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;N-methylmethanamine?
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;N-methylmethanamine (CID 177146153) 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;N-methylmethanamine.
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;N-methylmethanamine?
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;N-methylmethanamine is CNC.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;N-methylmethanamine?
The InChIKey is TUEUQODBQFJQBZ-PVMVIUQGSA-N. The full InChI is InChI=1S/C23H34N2O3.C2H7N/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;1-3-2/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;3H,1-2H3/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;N-methylmethanamine?
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 has a molecular weight of 431.62 g/mol, XLogP of 3.68, 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;N-methylmethanamine is sourced from PubChem (CID 177146153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).