4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

C25H31N3O3 — CID 11940884

IUPAC4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C25H31N3O3/c1-31-23-9-5-4-8-22(23)27-25(30)19-10-12-21(13-11-19)26-24(29)17-28-15-14-18-6-2-3-7-20(18)16-28/h4-5,8-13,18,20H,2-3,6-7,14-17H2,1H3,(H,26,29)(H,27,30)/t18-,20-/m1/s1
InChIKeyGGGROWSMWBVPQS-UYAOXDASSA-N
MW421.54 g/mol
LogP4.40
Rot. Bonds6

About 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 11940884) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID11940884
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C25H31N3O3/c1-31-23-9-5-4-8-22(23)27-25(30)19-10-12-21(13-11-19)26-24(29)17-28-15-14-18-6-2-3-7-20(18)16-28/h4-5,8-13,18,20H,2-3,6-7,14-17H2,1H3,(H,26,29)(H,27,30)/t18-,20-/m1/s1
InChIKeyGGGROWSMWBVPQS-UYAOXDASSA-N
XLogP4.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide with MolForge

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Related Compounds

N-(2-methoxyphenyl)-4-[[2-[3-(trifluoromethyl)piperidin-1-yl]acetyl]amino]benzamide
CID 46801583
N-(2-methoxyphenyl)-4-[[2-(2-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 16554821
4-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 51170589
4-[(2-cyclopentylacetyl)amino]-N-(2-methoxyphenyl)benzamide
CID 9244990
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 2439104
4-[[2-[cyclopentyl(methyl)amino]acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 16576369
4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 46802394
2-[(3S)-3-hydroxypiperidin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 31478295
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
CID 11940842
[2-[4-[(2-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863287
1-[2-(4-iodoanilino)-2-oxoethyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55680524

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide (CID 11940884) is 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is GGGROWSMWBVPQS-UYAOXDASSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-31-23-9-5-4-8-22(23)27-25(30)19-10-12-21(13-11-19)26-24(29)17-28-15-14-18-6-2-3-7-20(18)16-28/h4-5,8-13,18,20H,2-3,6-7,14-17H2,1H3,(H,26,29)(H,27,30)/t18-,20-/m1/s1.
What are the key properties of 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide?
4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 421.54 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 11940884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).