5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide

C23H29BrN2O2 — CID 162208772

IUPAC5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
SMILESCOc1cc(C(C)C)c(Br)cc1C(=O)Nc1ccc2c(c1)CN(C)CC2(C)C
InChIInChI=1S/C23H29BrN2O2/c1-14(2)17-11-21(28-6)18(10-20(17)24)22(27)25-16-7-8-19-15(9-16)12-26(5)13-23(19,3)4/h7-11,14H,12-13H2,1-6H3,(H,25,27)
InChIKeyJCEOBCRPQFPEMD-UHFFFAOYSA-N
MW445.40 g/mol
LogP5.56
Rot. Bonds4

About 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide

5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide (PubChem CID 162208772) has the molecular formula C23H29BrN2O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
PubChem CID162208772
Molecular FormulaC23H29BrN2O2
Molecular Weight445.40 g/mol
Exact Mass444.14
IUPAC Name5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
SMILESCOc1cc(C(C)C)c(Br)cc1C(=O)Nc1ccc2c(c1)CN(C)CC2(C)C
InChIInChI=1S/C23H29BrN2O2/c1-14(2)17-11-21(28-6)18(10-20(17)24)22(27)25-16-7-8-19-15(9-16)12-26(5)13-23(19,3)4/h7-11,14H,12-13H2,1-6H3,(H,25,27)
InChIKeyJCEOBCRPQFPEMD-UHFFFAOYSA-N
XLogP5.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide with MolForge

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Related Compounds

3-bromo-4-methoxy-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 18382712
4-methoxy-3-(2-methylpropanoyl)-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 18382619
3-cyano-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide
CID 57266941
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
2-bromo-5-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597747
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 10066617
3-chloro-4-methoxy-N-(6,8,8-trimethyl-5,7-dihydro-1,6-naphthyridin-3-yl)benzamide;hydrochloride
CID 23508152
4-bromo-2-methoxy-N-(4-propan-2-ylphenyl)benzamide
CID 115369160
4-methoxy-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-propan-2-ylbenzamide
CID 100716626
2,4-dimethoxy-N-(1-methylindol-5-yl)-5-propan-2-ylbenzamide;molecular hydrogen
CID 143589369
2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597780
N-(4-amino-3-methoxyphenyl)-2-bromobenzamide
CID 61240435

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
The IUPAC name of 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide (CID 162208772) is 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
The canonical SMILES for 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide is COc1cc(C(C)C)c(Br)cc1C(=O)Nc1ccc2c(c1)CN(C)CC2(C)C.
What is the InChIKey of 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
The InChIKey is JCEOBCRPQFPEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O2/c1-14(2)17-11-21(28-6)18(10-20(17)24)22(27)25-16-7-8-19-15(9-16)12-26(5)13-23(19,3)4/h7-11,14H,12-13H2,1-6H3,(H,25,27).
What are the key properties of 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide?
5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide has a molecular weight of 445.40 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-4-propan-2-yl-N-(2,4,4-trimethyl-1,3-dihydroisoquinolin-7-yl)benzamide is sourced from PubChem (CID 162208772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).