N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide

C24H26N2O3 — CID 69215223

IUPACN-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)c1
InChIInChI=1S/C24H26N2O3/c1-5-7-23(28)25-18-9-6-8-16(12-18)22(27)14-21-20-13-19(29-4)11-10-17(20)15-24(2,3)26-21/h5-14,26H,15H2,1-4H3,(H,25,28)/b7-5?,21-14-
InChIKeyPRDPGYALXHQZTB-WNRVPCMDSA-N
MW390.48 g/mol
LogP4.36
Rot. Bonds5

About N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide

N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide (PubChem CID 69215223) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide
PubChem CID69215223
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC NameN-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)c1
InChIInChI=1S/C24H26N2O3/c1-5-7-23(28)25-18-9-6-8-16(12-18)22(27)14-21-20-13-19(29-4)11-10-17(20)15-24(2,3)26-21/h5-14,26H,15H2,1-4H3,(H,25,28)/b7-5?,21-14-
InChIKeyPRDPGYALXHQZTB-WNRVPCMDSA-N
XLogP4.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.36
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-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
3,5-dichloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69214072
prop-2-enyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69211976
2,2,3,3-tetrafluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]propanamide
CID 173148377
4-ethoxy-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69214746
4-chloro-N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]butanamide
CID 69212130
3,4-dichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]benzamide
CID 69213978
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]furan-2-carboxamide
CID 69209890
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-2-propylpentanamide
CID 69214522
2-methylpropyl N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]carbamate
CID 69214478
N-[3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]-4-propylbenzamide
CID 69214233

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide?
The IUPAC name of N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide (CID 69215223) is N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide.
What is the SMILES notation for N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide?
The canonical SMILES for N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide is CC=CC(=O)Nc1cccc(C(=O)/C=C2\NC(C)(C)Cc3ccc(OC)cc32)c1.
What is the InChIKey of N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide?
The InChIKey is PRDPGYALXHQZTB-WNRVPCMDSA-N. The full InChI is InChI=1S/C24H26N2O3/c1-5-7-23(28)25-18-9-6-8-16(12-18)22(27)14-21-20-13-19(29-4)11-10-17(20)15-24(2,3)26-21/h5-14,26H,15H2,1-4H3,(H,25,28)/b7-5?,21-14-.
What are the key properties of N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide?
N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide has a molecular weight of 390.48 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]phenyl]but-2-enamide is sourced from PubChem (CID 69215223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).