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

C26H32N2O5 — CID 69211010

IUPACN-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
SMILESCOc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)N(C)CC(OC)OC)cc1)NC(C)(C)C2
InChIInChI=1S/C26H32N2O5/c1-26(2)15-19-11-12-20(31-4)13-21(19)22(27-26)14-23(29)17-7-9-18(10-8-17)25(30)28(3)16-24(32-5)33-6/h7-14,24,27H,15-16H2,1-6H3
InChIKeyHZQPUIMIUNUNMT-UHFFFAOYSA-N
MW452.55 g/mol
LogP3.53
Rot. Bonds8

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

N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide (PubChem CID 69211010) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
PubChem CID69211010
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC NameN-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
SMILESCOc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)N(C)CC(OC)OC)cc1)NC(C)(C)C2
InChIInChI=1S/C26H32N2O5/c1-26(2)15-19-11-12-20(31-4)13-21(19)22(27-26)14-23(29)17-7-9-18(10-8-17)25(30)28(3)16-24(32-5)33-6/h7-14,24,27H,15-16H2,1-6H3
InChIKeyHZQPUIMIUNUNMT-UHFFFAOYSA-N
XLogP3.53
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69214682
N-benzyl-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide
CID 69215339
4-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 69213873
3-[(2Z)-2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(2-methoxyethyl)-N-methylbenzamide
CID 69212500
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-propan-2-ylbenzamide
CID 69211900
3-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methyl-N-(2-phenylethyl)benzamide
CID 69212593
2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-nitrophenyl)ethanone
CID 69215713
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
4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-(4-methoxyphenyl)benzamide
CID 69211691
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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide (CID 69211010) is N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide is COc1ccc2c(c1)C(=CC(=O)c1ccc(C(=O)N(C)CC(OC)OC)cc1)NC(C)(C)C2.
What is the InChIKey of N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
The InChIKey is HZQPUIMIUNUNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-26(2)15-19-11-12-20(31-4)13-21(19)22(27-26)14-23(29)17-7-9-18(10-8-17)25(30)28(3)16-24(32-5)33-6/h7-14,24,27H,15-16H2,1-6H3.
What are the key properties of N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide?
N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide has a molecular weight of 452.55 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-4-[2-(7-methoxy-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)acetyl]-N-methylbenzamide is sourced from PubChem (CID 69211010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).