ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate

C20H29N3O6 — CID 8792335

IUPACethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H29N3O6/c1-5-22(12-18(24)21-20(26)29-6-2)13-19(25)23-8-7-14-9-16(27-3)17(28-4)10-15(14)11-23/h9-10H,5-8,11-13H2,1-4H3,(H,21,24,26)
InChIKeyRMFWDUGHFZUVTI-UHFFFAOYSA-N
MW407.47 g/mol
LogP1.18
Rot. Bonds8

About ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate

ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate (PubChem CID 8792335) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate
PubChem CID8792335
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Nameethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate
SMILESCCOC(=O)NC(=O)CN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C20H29N3O6/c1-5-22(12-18(24)21-20(26)29-6-2)13-19(25)23-8-7-14-9-16(27-3)17(28-4)10-15(14)11-23/h9-10H,5-8,11-13H2,1-4H3,(H,21,24,26)
InChIKeyRMFWDUGHFZUVTI-UHFFFAOYSA-N
XLogP1.18
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate with MolForge

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Related Compounds

N-(2,6-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetamide
CID 27132373
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N,N-dipropylpropanamide
CID 108951388
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
N-benzyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-3-oxopropanamide
CID 108947316
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8792260
N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-pentylmethanesulfonamide
CID 113153433

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate?
The IUPAC name of ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate (CID 8792335) is ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate is CCOC(=O)NC(=O)CN(CC)CC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate?
The InChIKey is RMFWDUGHFZUVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-5-22(12-18(24)21-20(26)29-6-2)13-19(25)23-8-7-14-9-16(27-3)17(28-4)10-15(14)11-23/h9-10H,5-8,11-13H2,1-4H3,(H,21,24,26).
What are the key properties of ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate?
ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate has a molecular weight of 407.47 g/mol, XLogP of 1.18, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-ethylamino]acetyl]carbamate is sourced from PubChem (CID 8792335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).