(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

C27H29BrN2O3 — CID 11420825

IUPAC(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)[C@H](CCc1ccc(Br)cc1)N([C@@H](C(N)=O)c1ccccc1)CC2
InChIInChI=1S/C27H29BrN2O3/c1-32-24-16-20-14-15-30(26(27(29)31)19-6-4-3-5-7-19)23(22(20)17-25(24)33-2)13-10-18-8-11-21(28)12-9-18/h3-9,11-12,16-17,23,26H,10,13-15H2,1-2H3,(H2,29,31)/t23-,26+/m0/s1
InChIKeyDFCFCGRESDNZSY-JYFHCDHNSA-N
MW509.44 g/mol
LogP5.22
Rot. Bonds8

About (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide

(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 11420825) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
PubChem CID11420825
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)[C@H](CCc1ccc(Br)cc1)N([C@@H](C(N)=O)c1ccccc1)CC2
InChIInChI=1S/C27H29BrN2O3/c1-32-24-16-20-14-15-30(26(27(29)31)19-6-4-3-5-7-19)23(22(20)17-25(24)33-2)13-10-18-8-11-21(28)12-9-18/h3-9,11-12,16-17,23,26H,10,13-15H2,1-2H3,(H2,29,31)/t23-,26+/m0/s1
InChIKeyDFCFCGRESDNZSY-JYFHCDHNSA-N
XLogP5.22
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1S)-1-[2-(3-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11351762
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,6-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11397561
2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68882249
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11201629
2-[(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881469
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-(2,3,4-trifluorophenyl)ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11179189
(2R)-2-[(1S)-1-[2-(2,4-dichlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 11191227
2-[(1S)-1-[2-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 68881310
(2R)-2-[(1S)-6,7-dimethoxy-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methyl-2-phenylacetamide;hydrochloride
CID 25227440
2-[6,7-dimethoxy-1-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 59389629
2-[1-[(4-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetic acid
CID 58689836
(2R)-2-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(2-fluorophenyl)methyl]-2-phenylacetamide
CID 71663113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The IUPAC name of (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 11420825) is (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The canonical SMILES for (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is COc1cc2c(cc1OC)[C@H](CCc1ccc(Br)cc1)N([C@@H](C(N)=O)c1ccccc1)CC2.
What is the InChIKey of (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The InChIKey is DFCFCGRESDNZSY-JYFHCDHNSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-32-24-16-20-14-15-30(26(27(29)31)19-6-4-3-5-7-19)23(22(20)17-25(24)33-2)13-10-18-8-11-21(28)12-9-18/h3-9,11-12,16-17,23,26H,10,13-15H2,1-2H3,(H2,29,31)/t23-,26+/m0/s1.
What are the key properties of (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
(2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 509.44 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S)-1-[2-(4-bromophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 11420825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).