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

C33H27F3N2O3 — CID 23891546

IUPAC(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(CC(F)(F)F)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1
InChIInChI=1S/C33H27F3N2O3/c34-33(35,36)21-38-28-13-7-4-10-25(28)18-32(31(38)41)27-12-6-5-11-26(27)30(40)37(19-22-8-2-1-3-9-22)29(32)24-16-14-23(20-39)15-17-24/h1-17,29,39H,18-21H2/t29-,32-/m0/s1
InChIKeyQQEJDUVWECLWQE-NYDCQLBNSA-N
MW556.58 g/mol
LogP5.97
Rot. Bonds5

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

(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23891546) has the molecular formula C33H27F3N2O3 and a molecular weight of 556.58 g/mol. Its IUPAC name is (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

Compound Name(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23891546
Molecular FormulaC33H27F3N2O3
Molecular Weight556.58 g/mol
Exact Mass556.20
IUPAC Name(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESO=C1c2ccccc2[C@@]2(Cc3ccccc3N(CC(F)(F)F)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1
InChIInChI=1S/C33H27F3N2O3/c34-33(35,36)21-38-28-13-7-4-10-25(28)18-32(31(38)41)27-12-6-5-11-26(27)30(40)37(19-22-8-2-1-3-9-22)29(32)24-16-14-23(20-39)15-17-24/h1-17,29,39H,18-21H2/t29-,32-/m0/s1
InChIKeyQQEJDUVWECLWQE-NYDCQLBNSA-N
XLogP5.97
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)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)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The IUPAC name of (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23891546) is (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.
What is the SMILES notation for (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The canonical SMILES for (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is O=C1c2ccccc2[C@@]2(Cc3ccccc3N(CC(F)(F)F)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1.
What is the InChIKey of (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is QQEJDUVWECLWQE-NYDCQLBNSA-N. The full InChI is InChI=1S/C33H27F3N2O3/c34-33(35,36)21-38-28-13-7-4-10-25(28)18-32(31(38)41)27-12-6-5-11-26(27)30(40)37(19-22-8-2-1-3-9-22)29(32)24-16-14-23(20-39)15-17-24/h1-17,29,39H,18-21H2/t29-,32-/m0/s1.
What are the key properties of (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 556.58 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-benzyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23891546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).