1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C27H32N4O3 — CID 142620496

IUPAC1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(OC)c(OCCc3cnccn3)cc2C1c1ccc(C)cc1C
InChIInChI=1S/C27H32N4O3/c1-5-29-27(32)31-12-8-20-15-24(33-4)25(34-13-9-21-17-28-10-11-30-21)16-23(20)26(31)22-7-6-18(2)14-19(22)3/h6-7,10-11,14-17,26H,5,8-9,12-13H2,1-4H3,(H,29,32)
InChIKeyUGPPSZLVMYZGDE-UHFFFAOYSA-N
MW460.58 g/mol
LogP4.40
Rot. Bonds7

About 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide

1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 142620496) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID142620496
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCNC(=O)N1CCc2cc(OC)c(OCCc3cnccn3)cc2C1c1ccc(C)cc1C
InChIInChI=1S/C27H32N4O3/c1-5-29-27(32)31-12-8-20-15-24(33-4)25(34-13-9-21-17-28-10-11-30-21)16-23(20)26(31)22-7-6-18(2)14-19(22)3/h6-7,10-11,14-17,26H,5,8-9,12-13H2,1-4H3,(H,29,32)
InChIKeyUGPPSZLVMYZGDE-UHFFFAOYSA-N
XLogP4.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 162258769
1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620498
7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155329434
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 163283500
1-(2,4-dimethylphenyl)-7-[2-(3-hydroxy-5-methoxyphenyl)ethoxy]-6-methoxy-N-(1,3-oxazol-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155471754
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 162258771
7-[2-(3-amino-4-methoxyphenyl)ethoxy]-N-ethyl-6-methoxy-1-[2-methyl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;ethane
CID 155573482
1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947
methyl 1-(2,4-dimethylphenyl)-7-methoxy-2-(1,3-oxazol-4-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 142620458
1-[7-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridin-4-ylpropan-1-one
CID 157323921
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167615277
1-(2,4-dimethylphenyl)-N-(1,3-oxazol-4-ylmethyl)-6-(prop-2-enoylamino)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620459

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 142620496) is 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCNC(=O)N1CCc2cc(OC)c(OCCc3cnccn3)cc2C1c1ccc(C)cc1C.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is UGPPSZLVMYZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-5-29-27(32)31-12-8-20-15-24(33-4)25(34-13-9-21-17-28-10-11-30-21)16-23(20)26(31)22-7-6-18(2)14-19(22)3/h6-7,10-11,14-17,26H,5,8-9,12-13H2,1-4H3,(H,29,32).
What are the key properties of 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 460.58 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 142620496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).