2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

C29H37F3N4O2 — CID 121283322

IUPAC2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(C)CN1Cc2cccc(NCC(=O)N(CCN3CCCC3)Cc3ccccc3C(F)(F)F)c2CC1=O
InChIInChI=1S/C29H37F3N4O2/c1-21(2)18-36-19-22-9-7-11-26(24(22)16-27(36)37)33-17-28(38)35(15-14-34-12-5-6-13-34)20-23-8-3-4-10-25(23)29(30,31)32/h3-4,7-11,21,33H,5-6,12-20H2,1-2H3
InChIKeyHYHABKXYUXVXLI-UHFFFAOYSA-N
MW530.64 g/mol
LogP4.78
Rot. Bonds10

About 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide

2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 121283322) has the molecular formula C29H37F3N4O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID121283322
Molecular FormulaC29H37F3N4O2
Molecular Weight530.64 g/mol
Exact Mass530.29
IUPAC Name2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(C)CN1Cc2cccc(NCC(=O)N(CCN3CCCC3)Cc3ccccc3C(F)(F)F)c2CC1=O
InChIInChI=1S/C29H37F3N4O2/c1-21(2)18-36-19-22-9-7-11-26(24(22)16-27(36)37)33-17-28(38)35(15-14-34-12-5-6-13-34)20-23-8-3-4-10-25(23)29(30,31)32/h3-4,7-11,21,33H,5-6,12-20H2,1-2H3
InChIKeyHYHABKXYUXVXLI-UHFFFAOYSA-N
XLogP4.78
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-[(2-ethyl-3-oxo-1,4-dihydroisoquinolin-8-yl)amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 130273316
N-[2-(dimethylamino)ethyl]-2-[[4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121378963
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
2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380
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-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 130272968
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-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 144749975
[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate
CID 130273205
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide (CID 121283322) is 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is CC(C)CN1Cc2cccc(NCC(=O)N(CCN3CCCC3)Cc3ccccc3C(F)(F)F)c2CC1=O.
What is the InChIKey of 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is HYHABKXYUXVXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O2/c1-21(2)18-36-19-22-9-7-11-26(24(22)16-27(36)37)33-17-28(38)35(15-14-34-12-5-6-13-34)20-23-8-3-4-10-25(23)29(30,31)32/h3-4,7-11,21,33H,5-6,12-20H2,1-2H3.
What are the key properties of 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide?
2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 530.64 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)-3-oxo-1,4-dihydroisoquinolin-5-yl]amino]-N-(2-pyrrolidin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 121283322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).