[(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C34H42F3N3O5 — CID 89139077

IUPAC[(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](N2CC3CC(COOCc4ccccc4)C(C3)C2)C1
InChIInChI=1S/C34H42F3N3O5/c1-22(2)33(32(41)38-11-9-30-26(19-38)14-28(34(35,36)37)15-31(30)40(42)43)10-8-29(16-33)39-17-24-12-25(18-39)27(13-24)21-45-44-20-23-6-4-3-5-7-23/h3-7,14-15,22,24-25,27,29H,8-13,16-21H2,1-2H3/t24?,25?,27?,29-,33+/m1/s1
InChIKeyUMKJFOHJBJYWRQ-PAGWLVISSA-N
MW629.72 g/mol
LogP6.80
Rot. Bonds9

About [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 89139077) has the molecular formula C34H42F3N3O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID89139077
Molecular FormulaC34H42F3N3O5
Molecular Weight629.72 g/mol
Exact Mass629.31
IUPAC Name[(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](N2CC3CC(COOCc4ccccc4)C(C3)C2)C1
InChIInChI=1S/C34H42F3N3O5/c1-22(2)33(32(41)38-11-9-30-26(19-38)14-28(34(35,36)37)15-31(30)40(42)43)10-8-29(16-33)39-17-24-12-25(18-39)27(13-24)21-45-44-20-23-6-4-3-5-7-23/h3-7,14-15,22,24-25,27,29H,8-13,16-21H2,1-2H3/t24?,25?,27?,29-,33+/m1/s1
InChIKeyUMKJFOHJBJYWRQ-PAGWLVISSA-N
XLogP6.80
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 89139077) is [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3c(cc(C(F)(F)F)cc3[N+](=O)[O-])C2)CC[C@@H](N2CC3CC(COOCc4ccccc4)C(C3)C2)C1.
What is the InChIKey of [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UMKJFOHJBJYWRQ-PAGWLVISSA-N. The full InChI is InChI=1S/C34H42F3N3O5/c1-22(2)33(32(41)38-11-9-30-26(19-38)14-28(34(35,36)37)15-31(30)40(42)43)10-8-29(16-33)39-17-24-12-25(18-39)27(13-24)21-45-44-20-23-6-4-3-5-7-23/h3-7,14-15,22,24-25,27,29H,8-13,16-21H2,1-2H3/t24?,25?,27?,29-,33+/m1/s1.
What are the key properties of [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 629.72 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[6-(benzylperoxymethyl)-3-azabicyclo[3.2.1]octan-3-yl]-1-propan-2-ylcyclopentyl]-[5-nitro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 89139077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).