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

C18H25N3O2 — CID 11940672

IUPAC4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C18H25N3O2/c19-18(23)14-5-7-16(8-6-14)20-17(22)12-21-10-9-13-3-1-2-4-15(13)11-21/h5-8,13,15H,1-4,9-12H2,(H2,19,23)(H,20,22)/t13-,15+/m0/s1
InChIKeyVGYATIWDFZEUJV-DZGCQCFKSA-N
MW315.42 g/mol
LogP2.24
Rot. Bonds4

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

4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide (PubChem CID 11940672) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
PubChem CID11940672
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide
SMILESNC(=O)c1ccc(NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C18H25N3O2/c19-18(23)14-5-7-16(8-6-14)20-17(22)12-21-10-9-13-3-1-2-4-15(13)11-21/h5-8,13,15H,1-4,9-12H2,(H2,19,23)(H,20,22)/t13-,15+/m0/s1
InChIKeyVGYATIWDFZEUJV-DZGCQCFKSA-N
XLogP2.24
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 46802394
4-[[2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetyl]amino]benzamide
CID 91828868
1-[2-(4-carbamoylanilino)-2-oxoethyl]piperidine-3-carboxylic acid
CID 82026144
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 11940617
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(4-acetylphenyl)acetamide
CID 171130359
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)acetamide
CID 11940591
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
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
4-[[2-[2-(hydroxymethyl)morpholin-4-yl]acetyl]amino]benzamide
CID 79834650
2-[1-[2-(4-carbamoylanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618914
1-[2-(4-carbamoylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 122558058

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide?
The IUPAC name of 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide (CID 11940672) is 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide?
The canonical SMILES for 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide is NC(=O)c1ccc(NC(=O)CN2CC[C@@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide?
The InChIKey is VGYATIWDFZEUJV-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H25N3O2/c19-18(23)14-5-7-16(8-6-14)20-17(22)12-21-10-9-13-3-1-2-4-15(13)11-21/h5-8,13,15H,1-4,9-12H2,(H2,19,23)(H,20,22)/t13-,15+/m0/s1.
What are the key properties of 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide?
4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide has a molecular weight of 315.42 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]acetyl]amino]benzamide is sourced from PubChem (CID 11940672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).