(3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

C39H31F3N2O3 — CID 23806136

IUPAC(3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(Cc3ccccc3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C39H31F3N2O3/c40-39(41,42)32-15-7-4-13-30(32)24-44-35(28-20-18-27(25-45)19-21-28)38(33-16-8-6-14-31(33)36(44)46)22-29-12-5-9-17-34(29)43(37(38)47)23-26-10-2-1-3-11-26/h1-21,35,45H,22-25H2/t35-,38-/m0/s1
InChIKeyIHPHZEAUWYZNEG-LFGICVIVSA-N
MW632.68 g/mol
LogP7.62
Rot. Bonds6

About (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione

(3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23806136) has the molecular formula C39H31F3N2O3 and a molecular weight of 632.68 g/mol. Its IUPAC name is (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

Compound Name(3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23806136
Molecular FormulaC39H31F3N2O3
Molecular Weight632.68 g/mol
Exact Mass632.23
IUPAC Name(3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(Cc3ccccc3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F
InChIInChI=1S/C39H31F3N2O3/c40-39(41,42)32-15-7-4-13-30(32)24-44-35(28-20-18-27(25-45)19-21-28)38(33-16-8-6-14-31(33)36(44)46)22-29-12-5-9-17-34(29)43(37(38)47)23-26-10-2-1-3-11-26/h1-21,35,45H,22-25H2/t35-,38-/m0/s1
InChIKeyIHPHZEAUWYZNEG-LFGICVIVSA-N
XLogP7.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The IUPAC name of (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23806136) is (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.
What is the SMILES notation for (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The canonical SMILES for (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is O=C1c2ccccc2[C@@]2(Cc3ccccc3N(Cc3ccccc3)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1C(F)(F)F.
What is the InChIKey of (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is IHPHZEAUWYZNEG-LFGICVIVSA-N. The full InChI is InChI=1S/C39H31F3N2O3/c40-39(41,42)32-15-7-4-13-30(32)24-44-35(28-20-18-27(25-45)19-21-28)38(33-16-8-6-14-31(33)36(44)46)22-29-12-5-9-17-34(29)43(37(38)47)23-26-10-2-1-3-11-26/h1-21,35,45H,22-25H2/t35-,38-/m0/s1.
What are the key properties of (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 632.68 g/mol, XLogP of 7.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1'-benzyl-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23806136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).