4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide

C44H56N4O4 — CID 160843612

IUPAC4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
SMILESCOc1cc(C(C)(C)C)ccc1C(=O)Nc1ccc2c(c1)CCN(C)C2.COc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc2c1CCN(C)C2
InChIInChI=1S/2C22H28N2O2/c1-22(2,3)17-7-9-19(20(13-17)26-5)21(25)23-18-8-6-16-14-24(4)11-10-15(16)12-18;1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19/h6-9,12-13H,10-11,14H2,1-5H3,(H,23,25);6-10,13H,11-12,14H2,1-5H3,(H,23,25)
InChIKeySIIVNQXFFWVNKY-UHFFFAOYSA-N
MW704.96 g/mol
LogP8.47
Rot. Bonds6

About 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide

4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide (PubChem CID 160843612) has the molecular formula C44H56N4O4 and a molecular weight of 704.96 g/mol. Its IUPAC name is 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
PubChem CID160843612
Molecular FormulaC44H56N4O4
Molecular Weight704.96 g/mol
Exact Mass704.43
IUPAC Name4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide
SMILESCOc1cc(C(C)(C)C)ccc1C(=O)Nc1ccc2c(c1)CCN(C)C2.COc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc2c1CCN(C)C2
InChIInChI=1S/2C22H28N2O2/c1-22(2,3)17-7-9-19(20(13-17)26-5)21(25)23-18-8-6-16-14-24(4)11-10-15(16)12-18;1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19/h6-9,12-13H,10-11,14H2,1-5H3,(H,23,25);6-10,13H,11-12,14H2,1-5H3,(H,23,25)
InChIKeySIIVNQXFFWVNKY-UHFFFAOYSA-N
XLogP8.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.96
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687473
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 10066617
4-tert-butyl-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687370
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-phenylbenzamide
CID 18687411
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-ylbenzamide
CID 18687358
4-benzoyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 18687391
5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propan-2-yloxybenzamide;5-(2,2-dimethylpropanoyl)-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 158875405
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
4-amino-5-chloro-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;hydrochloride
CID 18687422
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-propan-2-yloxy-5-(2,2,2-trifluoroacetyl)benzamide;hydrochloride
CID 70192989
4-ethyl-6-methoxy-3-N,3-N-dimethyl-1-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzene-1,3-dicarboxamide
CID 54498844
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(trifluoromethyl)benzamide
CID 102242048

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
The IUPAC name of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide (CID 160843612) is 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide.
What is the SMILES notation for 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
The canonical SMILES for 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide is COc1cc(C(C)(C)C)ccc1C(=O)Nc1ccc2c(c1)CCN(C)C2.COc1cc(C(C)(C)C)ccc1C(=O)Nc1cccc2c1CCN(C)C2.
What is the InChIKey of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
The InChIKey is SIIVNQXFFWVNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H28N2O2/c1-22(2,3)17-7-9-19(20(13-17)26-5)21(25)23-18-8-6-16-14-24(4)11-10-15(16)12-18;1-22(2,3)16-9-10-18(20(13-16)26-5)21(25)23-19-8-6-7-15-14-24(4)12-11-17(15)19/h6-9,12-13H,10-11,14H2,1-5H3,(H,23,25);6-10,13H,11-12,14H2,1-5H3,(H,23,25).
What are the key properties of 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide?
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide has a molecular weight of 704.96 g/mol, XLogP of 8.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide;4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)benzamide is sourced from PubChem (CID 160843612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).