[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate

C25H30N2O4 — CID 22441219

IUPAC[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(C)CC2C(O)CC(NC(=O)c2ccccc2)C3)c1
InChIInChI=1S/C25H30N2O4/c1-17(28)31-21-10-6-9-19(13-21)25-11-12-27(2)16-22(25)23(29)14-20(15-25)26-24(30)18-7-4-3-5-8-18/h3-10,13,20,22-23,29H,11-12,14-16H2,1-2H3,(H,26,30)
InChIKeyTVBRSRPKMGDKRD-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.75
Rot. Bonds4

About [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate

[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate (PubChem CID 22441219) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate.

Molecular Properties

Compound Name[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate
PubChem CID22441219
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C23CCN(C)CC2C(O)CC(NC(=O)c2ccccc2)C3)c1
InChIInChI=1S/C25H30N2O4/c1-17(28)31-21-10-6-9-19(13-21)25-11-12-27(2)16-22(25)23(29)14-20(15-25)26-24(30)18-7-4-3-5-8-18/h3-10,13,20,22-23,29H,11-12,14-16H2,1-2H3,(H,26,30)
InChIKeyTVBRSRPKMGDKRD-UHFFFAOYSA-N
XLogP2.75
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(6R)-8-hydroxy-4a-(3-hydroxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]benzamide
CID 67728923
[3-[(4aR,6S,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728991
[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728971
[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 57289248
[3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728753
2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
CID 67727940
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 18662463
[3-[(4aS,6S,8aR)-6-benzamido-2-(cyclopropylmethyl)-8a-hydroxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341285
[3-[(6R)-6-benzamido-2-(cyclopropylmethyl)-8a-methoxy-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339699
N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]naphthalene-2-carboxamide
CID 70336013
[3-[(6S)-6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728707
[3-[6-[benzoyl(2-methylpropyl)amino]-2-(cyclopropylmethyl)-8-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441193

Frequently Asked Questions

What is the IUPAC name of [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate?
The IUPAC name of [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate (CID 22441219) is [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate.
What is the SMILES notation for [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate?
The canonical SMILES for [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate is CC(=O)Oc1cccc(C23CCN(C)CC2C(O)CC(NC(=O)c2ccccc2)C3)c1.
What is the InChIKey of [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate?
The InChIKey is TVBRSRPKMGDKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-17(28)31-21-10-6-9-19(13-21)25-11-12-27(2)16-22(25)23(29)14-20(15-25)26-24(30)18-7-4-3-5-8-18/h3-10,13,20,22-23,29H,11-12,14-16H2,1-2H3,(H,26,30).
What are the key properties of [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate?
[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate has a molecular weight of 422.53 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate is sourced from PubChem (CID 22441219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).