methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

C18H21F3N2O3 — CID 142957132

IUPACmethyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(N)C1)C2
InChIInChI=1S/C18H21F3N2O3/c1-26-17(25)15-8-12(18(19,20)21)6-11-9-23(5-4-14(11)15)16(24)10-2-3-13(22)7-10/h6,8,10,13H,2-5,7,9,22H2,1H3
InChIKeyZCRQVGMAKFGWKS-UHFFFAOYSA-N
MW370.37 g/mol
LogP2.50
Rot. Bonds2

About methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate

methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (PubChem CID 142957132) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
PubChem CID142957132
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Namemethyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(N)C1)C2
InChIInChI=1S/C18H21F3N2O3/c1-26-17(25)15-8-12(18(19,20)21)6-11-9-23(5-4-14(11)15)16(24)10-2-3-13(22)7-10/h6,8,10,13H,2-5,7,9,22H2,1H3
InChIKeyZCRQVGMAKFGWKS-UHFFFAOYSA-N
XLogP2.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(1S,3R)-3-amino-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 58784530
[(1S)-3-aminocyclopentyl]-[5-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]methanone;propane
CID 142943114
[(1S)-3-aminocyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826595
(3-aminocyclopentyl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1,1,1-trifluoroethane
CID 143080637
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 143137063
[(1S)-3-aminocyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;cyclopentane
CID 142826594
[5-amino-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142826952
methyl 2-[(1S,3R)-3-(3-methoxypropylamino)-1-propan-2-ylcyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 71069532
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(oxan-4-ylamino)cyclopentyl]methanone
CID 142827013
methyl 7-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxylate;hydrochloride
CID 56777020
methyl 2-[1-methyl-3-[(3-methyloxan-4-yl)amino]cyclopentanecarbonyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate;propane
CID 142826891

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The IUPAC name of methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate (CID 142957132) is methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate.
What is the SMILES notation for methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The canonical SMILES for methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is COC(=O)c1cc(C(F)(F)F)cc2c1CCN(C(=O)C1CCC(N)C1)C2.
What is the InChIKey of methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
The InChIKey is ZCRQVGMAKFGWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-26-17(25)15-8-12(18(19,20)21)6-11-9-23(5-4-14(11)15)16(24)10-2-3-13(22)7-10/h6,8,10,13H,2-5,7,9,22H2,1H3.
What are the key properties of methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate?
methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate is sourced from PubChem (CID 142957132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).