[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate

C25H32F3N5O3 — CID 130273205

IUPAC[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate
SMILESCCNC(=O)ON1CCc2c(cccc2NCC(=O)N(CCNC)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C25H32F3N5O3/c1-3-30-24(35)36-33-13-11-20-18(17-33)8-6-10-22(20)31-15-23(34)32(14-12-29-2)16-19-7-4-5-9-21(19)25(26,27)28/h4-10,29,31H,3,11-17H2,1-2H3,(H,30,35)
InChIKeyMFAFTHUJHSZOGB-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.38
Rot. Bonds10

About [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate

[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate (PubChem CID 130273205) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate.

Molecular Properties

Compound Name[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate
PubChem CID130273205
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate
SMILESCCNC(=O)ON1CCc2c(cccc2NCC(=O)N(CCNC)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C25H32F3N5O3/c1-3-30-24(35)36-33-13-11-20-18(17-33)8-6-10-22(20)31-15-23(34)32(14-12-29-2)16-19-7-4-5-9-21(19)25(26,27)28/h4-10,29,31H,3,11-17H2,1-2H3,(H,30,35)
InChIKeyMFAFTHUJHSZOGB-UHFFFAOYSA-N
XLogP3.38
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 144749975
N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130273276
2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 130272968
N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283352
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-[methyl(prop-2-ynyl)amino]ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283321
2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130273849
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283411
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273254
N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130272969
tert-butyl 3-[[[2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 121283260
N-[2-(dimethylamino)ethyl]-2-[(2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273316
2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380

Frequently Asked Questions

What is the IUPAC name of [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate?
The IUPAC name of [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate (CID 130273205) is [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate.
What is the SMILES notation for [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate?
The canonical SMILES for [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate is CCNC(=O)ON1CCc2c(cccc2NCC(=O)N(CCNC)Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate?
The InChIKey is MFAFTHUJHSZOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c1-3-30-24(35)36-33-13-11-20-18(17-33)8-6-10-22(20)31-15-23(34)32(14-12-29-2)16-19-7-4-5-9-21(19)25(26,27)28/h4-10,29,31H,3,11-17H2,1-2H3,(H,30,35).
What are the key properties of [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate?
[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate has a molecular weight of 507.56 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate is sourced from PubChem (CID 130273205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).