4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide

C28H25N3O3 — CID 69213605

IUPAC4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3ccc(C#N)cc3)cc1)NC(C)(C)C2
InChIInChI=1S/C28H25N3O3/c1-28(2)16-21-10-13-23(34-3)14-24(21)25(31-28)15-26(32)19-8-11-22(12-9-19)30-27(33)20-6-4-18(17-29)5-7-20/h4-15,31H,16H2,1-3H3,(H,30,33)
InChIKeyXYWRYEKRLLIGEK-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.97
Rot. Bonds5

About 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide

4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (PubChem CID 69213605) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
PubChem CID69213605
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3ccc(C#N)cc3)cc1)NC(C)(C)C2
InChIInChI=1S/C28H25N3O3/c1-28(2)16-21-10-13-23(34-3)14-24(21)25(31-28)15-26(32)19-8-11-22(12-9-19)30-27(33)20-6-4-18(17-29)5-7-20/h4-15,31H,16H2,1-3H3,(H,30,33)
InChIKeyXYWRYEKRLLIGEK-UHFFFAOYSA-N
XLogP4.97
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-pentylbenzamide
CID 69210916
6-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]pyridine-3-carboxamide
CID 173148380
2-methoxy-N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]acetamide
CID 69214695
N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2,5-dimethylfuran-3-carboxamide
CID 69210071
2-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-6-methylpyridine-4-carboxamide
CID 173148370
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]cyclobutanecarboxamide
CID 69214606
4-fluoro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69209550
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-methylbenzamide
CID 69211203
N-[4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-3,3-dimethylbutanamide
CID 69212318
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-quinolin-6-ylbenzamide
CID 69211627

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?
The IUPAC name of 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide (CID 69213605) is 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(NC(=O)c3ccc(C#N)cc3)cc1)NC(C)(C)C2.
What is the InChIKey of 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?
The InChIKey is XYWRYEKRLLIGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3/c1-28(2)16-21-10-13-23(34-3)14-24(21)25(31-28)15-26(32)19-8-11-22(12-9-19)30-27(33)20-6-4-18(17-29)5-7-20/h4-15,31H,16H2,1-3H3,(H,30,33).
What are the key properties of 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide?
4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide has a molecular weight of 451.53 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide is sourced from PubChem (CID 69213605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).