3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide

C16H23N3O2 — CID 81099253

IUPAC3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
SMILESNC(=O)c1ccc(N)c(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C16H23N3O2/c17-13-5-4-11(15(18)20)9-14(13)19-8-7-16(21)6-2-1-3-12(16)10-19/h4-5,9,12,21H,1-3,6-8,10,17H2,(H2,18,20)
InChIKeyYPGSQDMJPZUEJW-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.50
Rot. Bonds2

About 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide

3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide (PubChem CID 81099253) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide.

Molecular Properties

Compound Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
PubChem CID81099253
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide
SMILESNC(=O)c1ccc(N)c(N2CCC3(O)CCCCC3C2)c1
InChIInChI=1S/C16H23N3O2/c17-13-5-4-11(15(18)20)9-14(13)19-8-7-16(21)6-2-1-3-12(16)10-19/h4-5,9,12,21H,1-3,6-8,10,17H2,(H2,18,20)
InChIKeyYPGSQDMJPZUEJW-UHFFFAOYSA-N
XLogP1.50
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-aminobenzoic acid
CID 81108525
2-(2-amino-4-nitrophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81100488
4-amino-3-(8-azaspiro[4.5]decan-8-yl)benzamide
CID 63356536
1-[4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorophenyl]ethanone
CID 81095824
4-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-fluorobenzenecarboximidamide
CID 81096252
2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 137029537
4-amino-3-pyrrolidin-1-ylbenzamide
CID 63355693
2-(6-amino-2,3-difluorophenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81097157
4-amino-3-(3-piperidin-1-ylpyrrolidin-1-yl)benzamide
CID 63356577
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pyridine-4-carboxylic acid
CID 81115228
2-[2-(aminomethyl)-5-methylphenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81095413
2-[2-(aminomethyl)-5-bromophenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81104070

Frequently Asked Questions

What is the IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide?
The IUPAC name of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide (CID 81099253) is 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide.
What is the SMILES notation for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide?
The canonical SMILES for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide is NC(=O)c1ccc(N)c(N2CCC3(O)CCCCC3C2)c1.
What is the InChIKey of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide?
The InChIKey is YPGSQDMJPZUEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-13-5-4-11(15(18)20)9-14(13)19-8-7-16(21)6-2-1-3-12(16)10-19/h4-5,9,12,21H,1-3,6-8,10,17H2,(H2,18,20).
What are the key properties of 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide?
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide has a molecular weight of 289.38 g/mol, XLogP of 1.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-4-aminobenzamide is sourced from PubChem (CID 81099253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).