2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide

C26H41N3O2 — CID 158298200

IUPAC2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide
SMILESCCCN1C[C@@H](CC(=O)N(CC)CCN(C)Cc2ccccc2)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C26H41N3O2/c1-4-13-29-20-22(16-23-18-24(30)11-12-25(23)29)17-26(31)28(5-2)15-14-27(3)19-21-9-7-6-8-10-21/h6-10,22-23,25H,4-5,11-20H2,1-3H3/t22-,23-,25-/m1/s1
InChIKeyGMEDFBDUGPFYSC-VDKIKQQVSA-N
MW427.63 g/mol
LogP3.83
Rot. Bonds10

About 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide

2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide (PubChem CID 158298200) has the molecular formula C26H41N3O2 and a molecular weight of 427.63 g/mol. Its IUPAC name is 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide
PubChem CID158298200
Molecular FormulaC26H41N3O2
Molecular Weight427.63 g/mol
Exact Mass427.32
IUPAC Name2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide
SMILESCCCN1C[C@@H](CC(=O)N(CC)CCN(C)Cc2ccccc2)C[C@@H]2CC(=O)CC[C@H]21
InChIInChI=1S/C26H41N3O2/c1-4-13-29-20-22(16-23-18-24(30)11-12-25(23)29)17-26(31)28(5-2)15-14-27(3)19-21-9-7-6-8-10-21/h6-10,22-23,25H,4-5,11-20H2,1-3H3/t22-,23-,25-/m1/s1
InChIKeyGMEDFBDUGPFYSC-VDKIKQQVSA-N
XLogP3.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide with MolForge

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Related Compounds

2-[(3R,4aR,8aR)-7-(dimethylaminomethylidene)-6-oxo-1-propyl-3,4,4a,5,8,8a-hexahydro-2H-quinolin-3-yl]-N-benzyl-N-[2-(dimethylamino)ethyl]acetamide
CID 159760014
2-[(3'R,4'aR,8'aR)-1'-propylspiro[1,3-dioxolane-2,6'-2,3,4,4a,5,7,8,8a-octahydroquinoline]-3'-yl]-N-[2-(dimethylamino)ethyl]-N-(2-phenylethyl)acetamide
CID 148884473
3-[(4aR,8aR)-1-benzyl-6-oxo-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(dimethylamino)ethyl]-1-ethylurea
CID 144644437
3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-[2-(diethylamino)ethyl]-1-ethylurea
CID 90224199
3-[(3S,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
CID 90224090
N,N-dibenzyl-2-(1-methylpiperidin-4-yl)acetamide
CID 99969717
1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-6-one
CID 13457870
N,N-dibenzyl-2-cyclopentylacetamide
CID 112760283
N-benzyl-N-ethyl-5-oxo-1-pentylpyrrolidine-3-carboxamide
CID 113185676
N-benzyl-2-(cyclopropylmethylamino)-N-[2-(dimethylamino)ethyl]acetamide
CID 60936936
N-benzyl-N-(2-bromoethyl)-2-cyclopropylacetamide
CID 80662251
(3R,4R)-1-[3-[benzyl(ethyl)amino]-3-oxopropyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 133127768

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide?
The IUPAC name of 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide (CID 158298200) is 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide.
What is the SMILES notation for 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide?
The canonical SMILES for 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide is CCCN1C[C@@H](CC(=O)N(CC)CCN(C)Cc2ccccc2)C[C@@H]2CC(=O)CC[C@H]21.
What is the InChIKey of 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide?
The InChIKey is GMEDFBDUGPFYSC-VDKIKQQVSA-N. The full InChI is InChI=1S/C26H41N3O2/c1-4-13-29-20-22(16-23-18-24(30)11-12-25(23)29)17-26(31)28(5-2)15-14-27(3)19-21-9-7-6-8-10-21/h6-10,22-23,25H,4-5,11-20H2,1-3H3/t22-,23-,25-/m1/s1.
What are the key properties of 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide?
2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide has a molecular weight of 427.63 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4aR,8aR)-6-oxo-1-propyl-2,3,4,4a,5,7,8,8a-octahydroquinolin-3-yl]-N-[2-[benzyl(methyl)amino]ethyl]-N-ethylacetamide is sourced from PubChem (CID 158298200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).