2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide

C27H30N2O3 — CID 42912196

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)CN(C(C(=O)Nc1cc(C)ccc1C)c1ccccc1)CC2
InChIInChI=1S/C27H30N2O3/c1-18-10-11-19(2)23(14-18)28-27(30)26(20-8-6-5-7-9-20)29-13-12-21-15-24(31-3)25(32-4)16-22(21)17-29/h5-11,14-16,26H,12-13,17H2,1-4H3,(H,28,30)
InChIKeyQPNINFJSBXCNDN-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.06
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide (PubChem CID 42912196) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide
PubChem CID42912196
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide
SMILESCOc1cc2c(cc1OC)CN(C(C(=O)Nc1cc(C)ccc1C)c1ccccc1)CC2
InChIInChI=1S/C27H30N2O3/c1-18-10-11-19(2)23(14-18)28-27(30)26(20-8-6-5-7-9-20)29-13-12-21-15-24(31-3)25(32-4)16-22(21)17-29/h5-11,14-16,26H,12-13,17H2,1-4H3,(H,28,30)
InChIKeyQPNINFJSBXCNDN-UHFFFAOYSA-N
XLogP5.06
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 18137919
(2S)-N-(2-methoxy-5-methylphenyl)-2-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 8726424
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 111332556
(2R)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 9361176
1-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227219
(3S,4S)-1-[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120685
1-[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]-N-phenylpiperidine-4-carboxamide
CID 41227222
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 16554558
2-[4-(benzenesulfonamido)piperidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 55499047

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide (CID 42912196) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide is COc1cc2c(cc1OC)CN(C(C(=O)Nc1cc(C)ccc1C)c1ccccc1)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
The InChIKey is QPNINFJSBXCNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-18-10-11-19(2)23(14-18)28-27(30)26(20-8-6-5-7-9-20)29-13-12-21-15-24(31-3)25(32-4)16-22(21)17-29/h5-11,14-16,26H,12-13,17H2,1-4H3,(H,28,30).
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide has a molecular weight of 430.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide is sourced from PubChem (CID 42912196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).