ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate

C20H29N3O5 — CID 8544646

IUPACethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1
InChIInChI=1S/C20H29N3O5/c1-4-28-20(25)22-9-7-21(8-10-22)14-19(24)23-6-5-15-11-17(26-2)18(27-3)12-16(15)13-23/h11-12H,4-10,13-14H2,1-3H3
InChIKeyOZHSTMQGHUZFTG-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.36
Rot. Bonds5

About ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 8544646) has the molecular formula C20H29N3O5 and a molecular weight of 391.47 g/mol. Its IUPAC name is ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID8544646
Molecular FormulaC20H29N3O5
Molecular Weight391.47 g/mol
Exact Mass391.21
IUPAC Nameethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1
InChIInChI=1S/C20H29N3O5/c1-4-28-20(25)22-9-7-21(8-10-22)14-19(24)23-6-5-15-11-17(26-2)18(27-3)12-16(15)13-23/h11-12H,4-10,13-14H2,1-3H3
InChIKeyOZHSTMQGHUZFTG-UHFFFAOYSA-N
XLogP1.36
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51226432
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 45103852
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 30986236
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one
CID 166245005
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone
CID 60503643
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8792335

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate (CID 8544646) is ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)CC1.
What is the InChIKey of ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is OZHSTMQGHUZFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5/c1-4-28-20(25)22-9-7-21(8-10-22)14-19(24)23-6-5-15-11-17(26-2)18(27-3)12-16(15)13-23/h11-12H,4-10,13-14H2,1-3H3.
What are the key properties of ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 391.47 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 8544646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).