[4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

C27H26N2O5 — CID 55413954

IUPAC[4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)CC2c3ccccc3CCN2C(C)=O)cc1
InChIInChI=1S/C27H26N2O5/c1-18(30)29-16-15-19-7-3-4-8-22(19)24(29)17-26(31)34-21-13-11-20(12-14-21)28-27(32)23-9-5-6-10-25(23)33-2/h3-14,24H,15-17H2,1-2H3,(H,28,32)
InChIKeyPUDVFVGTSIRLIQ-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.39
Rot. Bonds6

About [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate

[4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (PubChem CID 55413954) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.

Molecular Properties

Compound Name[4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
PubChem CID55413954
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name[4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate
SMILESCOc1ccccc1C(=O)Nc1ccc(OC(=O)CC2c3ccccc3CCN2C(C)=O)cc1
InChIInChI=1S/C27H26N2O5/c1-18(30)29-16-15-19-7-3-4-8-22(19)24(29)17-26(31)34-21-13-11-20(12-14-21)28-27(32)23-9-5-6-10-25(23)33-2/h3-14,24H,15-17H2,1-2H3,(H,28,32)
InChIKeyPUDVFVGTSIRLIQ-UHFFFAOYSA-N
XLogP4.39
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-(2,5-dimethoxyphenyl)acetamide
CID 55414232
[4-[(2-methoxybenzoyl)amino]phenyl] cyclopropanecarboxylate
CID 26699631
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134044469
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]acetamide
CID 55451019
2-[[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]amino]benzamide
CID 134049123
N-[4-[[2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]amino]phenyl]azepane-1-carboxamide
CID 95594247
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[2-(4-bromoanilino)-2-oxoethyl]acetamide
CID 55878621
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-[4-(cyclopropylcarbamoylamino)phenyl]acetamide
CID 55531968
2-methoxy-N-[4-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethoxy]phenyl]benzamide
CID 40810648
[4-[(2-methoxybenzoyl)amino]phenyl] (3R)-3-acetamido-3-thiophen-2-ylpropanoate
CID 41171136
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]acetamide
CID 97309302

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The IUPAC name of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate (CID 55413954) is [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate.
What is the SMILES notation for [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The canonical SMILES for [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is COc1ccccc1C(=O)Nc1ccc(OC(=O)CC2c3ccccc3CCN2C(C)=O)cc1.
What is the InChIKey of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
The InChIKey is PUDVFVGTSIRLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-18(30)29-16-15-19-7-3-4-8-22(19)24(29)17-26(31)34-21-13-11-20(12-14-21)28-27(32)23-9-5-6-10-25(23)33-2/h3-14,24H,15-17H2,1-2H3,(H,28,32).
What are the key properties of [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate?
[4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate has a molecular weight of 458.51 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methoxybenzoyl)amino]phenyl] 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetate is sourced from PubChem (CID 55413954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).