3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C29H34F3N3O5S — CID 87197779

About 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 87197779) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• PubChem CID: 87197779
• Molecular Formula: C29H34F3N3O5S
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.22
• IUPAC Name: 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• SMILES: CC(C)(C)c1ccc(CN2CC3(CCN(S(=O)(=O)c4ccc5c(c4)CN(C(=O)C(F)(F)F)CC5)CC3)OC2=O)cc1
• InChI: InChI=1S/C29H34F3N3O5S/c1-27(2,3)23-7-4-20(5-8-23)17-34-19-28(40-26(34)37)11-14-35(15-12-28)41(38,39)24-9-6-21-10-13-33(18-22(21)16-24)25(36)29(30,31)32/h4-9,16H,10-15,17-19H2,1-3H3
• InChIKey: BWOKAYZWRGYDBU-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 87197779) is 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)(C)c1ccc(CN2CC3(CCN(S(=O)(=O)c4ccc5c(c4)CN(C(=O)C(F)(F)F)CC5)CC3)OC2=O)cc1.

What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

The InChIKey is BWOKAYZWRGYDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-27(2,3)23-7-4-20(5-8-23)17-34-19-28(40-26(34)37)11-14-35(15-12-28)41(38,39)24-9-6-21-10-13-33(18-22(21)16-24)25(36)29(30,31)32/h4-9,16H,10-15,17-19H2,1-3H3.

What are the key properties of 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?

3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 593.67 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-tert-butylphenyl)methyl]-8-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 87197779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).