[(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate

C36H44ClF3N2O7 — CID 157224316

About [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate

[(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate (PubChem CID 157224316) has the molecular formula C36H44ClF3N2O7 and a molecular weight of 709.20 g/mol. Its IUPAC name is [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate.

Molecular Properties

• Compound Name: [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate
• PubChem CID: 157224316
• Molecular Formula: C36H44ClF3N2O7
• Molecular Weight: 709.20 g/mol
• Exact Mass: 708.28
• IUPAC Name: [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate
• SMILES: CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2O)C1.O=C(OC1COCCC1=O)c1cccc(Cl)c1
• InChI: InChI=1S/C24H33F3N2O3.C12H11ClO4/c1-15(2)23(8-5-19(12-23)28-20-7-10-32-14-21(20)30)22(31)29-9-6-16-3-4-18(24(25,26)27)11-17(16)13-29;13-9-3-1-2-8(6-9)12(15)17-11-7-16-5-4-10(11)14/h3-4,11,15,19-21,28,30H,5-10,12-14H2,1-2H3;1-3,6,11H,4-5,7H2/t19-,20?,21?,23+;/m1./s1
• InChIKey: ATJAKYROKIUGON-NWJJZZEYSA-N
• XLogP: 5.38
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.20
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate?

The IUPAC name of [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate (CID 157224316) is [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate.

What is the SMILES notation for [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate?

The canonical SMILES for [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCOCC2O)C1.O=C(OC1COCCC1=O)c1cccc(Cl)c1.

What is the InChIKey of [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate?

The InChIKey is ATJAKYROKIUGON-NWJJZZEYSA-N. The full InChI is InChI=1S/C24H33F3N2O3.C12H11ClO4/c1-15(2)23(8-5-19(12-23)28-20-7-10-32-14-21(20)30)22(31)29-9-6-16-3-4-18(24(25,26)27)11-17(16)13-29;13-9-3-1-2-8(6-9)12(15)17-11-7-16-5-4-10(11)14/h3-4,11,15,19-21,28,30H,5-10,12-14H2,1-2H3;1-3,6,11H,4-5,7H2/t19-,20?,21?,23+;/m1./s1.

What are the key properties of [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate?

[(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate has a molecular weight of 709.20 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-[(3-hydroxyoxan-4-yl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;(4-oxooxan-3-yl) 3-chlorobenzoate is sourced from PubChem (CID 157224316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).