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

C36H33F3N2O3 — CID 23975586

IUPAC(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCC(C)CN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C36H33F3N2O3/c1-23(2)20-40-31-14-8-4-9-26(31)19-35(34(40)44)30-13-7-5-11-28(30)33(43)41(32(35)25-17-15-24(22-42)16-18-25)21-27-10-3-6-12-29(27)36(37,38)39/h3-18,23,32,42H,19-22H2,1-2H3/t32-,35-/m0/s1
InChIKeyWKCYOGSTTBUQLT-SHUZPENHSA-N
MW598.67 g/mol
LogP7.08
Rot. Bonds6

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

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23975586) has the molecular formula C36H33F3N2O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

Compound Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23975586
Molecular FormulaC36H33F3N2O3
Molecular Weight598.67 g/mol
Exact Mass598.24
IUPAC Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCC(C)CN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C36H33F3N2O3/c1-23(2)20-40-31-14-8-4-9-26(31)19-35(34(40)44)30-13-7-5-11-28(30)33(43)41(32(35)25-17-15-24(22-42)16-18-25)21-27-10-3-6-12-29(27)36(37,38)39/h3-18,23,32,42H,19-22H2,1-2H3/t32-,35-/m0/s1
InChIKeyWKCYOGSTTBUQLT-SHUZPENHSA-N
XLogP7.08
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.67
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

CID 155099017
CID 155099017
CID 155099020
CID 155099020
CID 155099023
CID 155099023
CID 155099029
CID 155099029
CID 155099040
CID 155099040
CID 155099045
CID 155099045
CID 155099047
CID 155099047
CID 155099048
CID 155099048
CID 155099051
CID 155099051
CID 155099052
CID 155099052
CID 155099058
CID 155099058
CID 155099018
CID 155099018

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23975586) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.
What is the SMILES notation for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The canonical SMILES for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is CC(C)CN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1.
What is the InChIKey of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is WKCYOGSTTBUQLT-SHUZPENHSA-N. The full InChI is InChI=1S/C36H33F3N2O3/c1-23(2)20-40-31-14-8-4-9-26(31)19-35(34(40)44)30-13-7-5-11-28(30)33(43)41(32(35)25-17-15-24(22-42)16-18-25)21-27-10-3-6-12-29(27)36(37,38)39/h3-18,23,32,42H,19-22H2,1-2H3/t32-,35-/m0/s1.
What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 598.67 g/mol, XLogP of 7.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(2-methylpropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23975586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).