4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide

C24H28N2O3 — CID 69211900

IUPAC4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)NC(C)C)cc1)NC(C)(C)C2
InChIInChI=1S/C24H28N2O3/c1-15(2)25-23(28)17-8-6-16(7-9-17)22(27)13-21-20-12-19(29-5)11-10-18(20)14-24(3,4)26-21/h6-13,15,26H,14H2,1-5H3,(H,25,28)
InChIKeyJOOKBMXYBHZOBR-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.98
Rot. Bonds5

About 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide (PubChem CID 69211900) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
PubChem CID69211900
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
SMILESCOc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)NC(C)C)cc1)NC(C)(C)C2
InChIInChI=1S/C24H28N2O3/c1-15(2)25-23(28)17-8-6-16(7-9-17)22(27)13-21-20-12-19(29-5)11-10-18(20)14-24(3,4)26-21/h6-13,15,26H,14H2,1-5H3,(H,25,28)
InChIKeyJOOKBMXYBHZOBR-UHFFFAOYSA-N
XLogP3.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
N-(2,2-dimethylpropyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzamide
CID 69213366
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 69212558
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide
CID 69214606
4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69213605
2-methoxy-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69214695
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]benzoic acid
CID 69211939
2,2,3,3-tetrafluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide
CID 173148459
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide
CID 69211203
4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69209550
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(pyridin-3-ylmethyl)benzamide
CID 69212628

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide (CID 69211900) is 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)NC(C)C)cc1)NC(C)(C)C2.
What is the InChIKey of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide?
The InChIKey is JOOKBMXYBHZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-15(2)25-23(28)17-8-6-16(7-9-17)22(27)13-21-20-12-19(29-5)11-10-18(20)14-24(3,4)26-21/h6-13,15,26H,14H2,1-5H3,(H,25,28).
What are the key properties of 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide?
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide has a molecular weight of 392.50 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 69211900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).