N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide

C22H24N4O4 — CID 86766191

IUPACN-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(C#N)cc1)CC2
InChIInChI=1S/C22H24N4O4/c1-29-19-9-16-7-8-26(14-17(16)10-20(19)30-2)22(28)13-24-12-21(27)25-18-5-3-15(11-23)4-6-18/h3-6,9-10,24H,7-8,12-14H2,1-2H3,(H,25,27)
InChIKeyIESOURHSOHZHPB-UHFFFAOYSA-N
MW408.46 g/mol
LogP1.69
Rot. Bonds7

About N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide

N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (PubChem CID 86766191) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
PubChem CID86766191
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(C#N)cc1)CC2
InChIInChI=1S/C22H24N4O4/c1-29-19-9-16-7-8-26(14-17(16)10-20(19)30-2)22(28)13-24-12-21(27)25-18-5-3-15(11-23)4-6-18/h3-6,9-10,24H,7-8,12-14H2,1-2H3,(H,25,27)
InChIKeyIESOURHSOHZHPB-UHFFFAOYSA-N
XLogP1.69
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (CID 86766191) is N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(C#N)cc1)CC2.
What is the InChIKey of N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The InChIKey is IESOURHSOHZHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-29-19-9-16-7-8-26(14-17(16)10-20(19)30-2)22(28)13-24-12-21(27)25-18-5-3-15(11-23)4-6-18/h3-6,9-10,24H,7-8,12-14H2,1-2H3,(H,25,27).
What are the key properties of N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide has a molecular weight of 408.46 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 86766191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).