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

C26H41N3O3 — CID 177146134

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine
SMILESC1CNC1.COc1ccc(CN(CC(=O)N2CCCC3CCCCC32)C2CC2)c(OC)c1
InChIInChI=1S/C23H34N2O3.C3H7N/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;1-2-4-3-1/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;4H,1-3H2
InChIKeyULHGBVRGDGZZAR-UHFFFAOYSA-N
MW443.63 g/mol
LogP3.83
Rot. Bonds7

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

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine (PubChem CID 177146134) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine
PubChem CID177146134
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine
SMILESC1CNC1.COc1ccc(CN(CC(=O)N2CCCC3CCCCC32)C2CC2)c(OC)c1
InChIInChI=1S/C23H34N2O3.C3H7N/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;1-2-4-3-1/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;4H,1-3H2
InChIKeyULHGBVRGDGZZAR-UHFFFAOYSA-N
XLogP3.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine?
The IUPAC name of 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) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine is C1CNC1.COc1ccc(CN(CC(=O)N2CCCC3CCCCC32)C2CC2)c(OC)c1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine?
The InChIKey is ULHGBVRGDGZZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3.C3H7N/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;1-2-4-3-1/h9,12,14,17,19,21H,3-8,10-11,13,15-16H2,1-2H3;4H,1-3H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine has a molecular weight of 443.63 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[cyclopropyl-[(2,4-dimethoxyphenyl)methyl]amino]ethanone;azetidine is sourced from PubChem (CID 177146134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).