[(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C24H33F3N2O5 — CID 130413540

IUPAC[(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCO[C@@H]1CC(NC2CCOCC2OC)C[C@H]1C(=O)N1CCc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C24H33F3N2O5/c1-3-33-21-12-17(28-20-7-9-32-14-22(20)31-2)11-19(21)23(30)29-8-6-15-4-5-18(10-16(15)13-29)34-24(25,26)27/h4-5,10,17,19-22,28H,3,6-9,11-14H2,1-2H3/t17?,19-,20?,21-,22?/m1/s1
InChIKeyJOXYACQVYMJPEX-MVLWLRCFSA-N
MW486.53 g/mol
LogP3.05
Rot. Bonds7

About [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 130413540) has the molecular formula C24H33F3N2O5 and a molecular weight of 486.53 g/mol. Its IUPAC name is [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID130413540
Molecular FormulaC24H33F3N2O5
Molecular Weight486.53 g/mol
Exact Mass486.23
IUPAC Name[(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCCO[C@@H]1CC(NC2CCOCC2OC)C[C@H]1C(=O)N1CCc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C24H33F3N2O5/c1-3-33-21-12-17(28-20-7-9-32-14-22(20)31-2)11-19(21)23(30)29-8-6-15-4-5-18(10-16(15)13-29)34-24(25,26)27/h4-5,10,17,19-22,28H,3,6-9,11-14H2,1-2H3/t17?,19-,20?,21-,22?/m1/s1
InChIKeyJOXYACQVYMJPEX-MVLWLRCFSA-N
XLogP3.05
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 130413540) is [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CCO[C@@H]1CC(NC2CCOCC2OC)C[C@H]1C(=O)N1CCc2ccc(OC(F)(F)F)cc2C1.
What is the InChIKey of [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is JOXYACQVYMJPEX-MVLWLRCFSA-N. The full InChI is InChI=1S/C24H33F3N2O5/c1-3-33-21-12-17(28-20-7-9-32-14-22(20)31-2)11-19(21)23(30)29-8-6-15-4-5-18(10-16(15)13-29)34-24(25,26)27/h4-5,10,17,19-22,28H,3,6-9,11-14H2,1-2H3/t17?,19-,20?,21-,22?/m1/s1.
What are the key properties of [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 486.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-ethoxy-4-[(3-methoxyoxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 130413540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).