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

C33H26ClF3N2O3 — CID 23747908

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

(3S,4S)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23747908) has the molecular formula C33H26ClF3N2O3 and a molecular weight of 591.03 g/mol. Its IUPAC name is (3S,4S)-2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
• PubChem CID: 23747908
• Molecular Formula: C33H26ClF3N2O3
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.16
• IUPAC Name: (3S,4S)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
• SMILES: O=C1c2ccccc2[C@@]2(Cc3ccccc3N(CC(F)(F)F)C2=O)[C@H](c2ccc(CO)cc2)N1Cc1ccccc1Cl
• InChI: InChI=1S/C33H26ClF3N2O3/c34-27-11-5-1-8-24(27)18-38-29(22-15-13-21(19-40)14-16-22)32(26-10-4-3-9-25(26)30(38)41)17-23-7-2-6-12-28(23)39(31(32)42)20-33(35,36)37/h1-16,29,40H,17-20H2/t29-,32-/m0/s1
• InChIKey: LDNYHURKYIHLBE-NYDCQLBNSA-N
• XLogP: 6.62
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23747908) is (3S,4S)-2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-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)N1Cc1ccccc1Cl.

What is the InChIKey of (3S,4S)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?

The InChIKey is LDNYHURKYIHLBE-NYDCQLBNSA-N. The full InChI is InChI=1S/C33H26ClF3N2O3/c34-27-11-5-1-8-24(27)18-38-29(22-15-13-21(19-40)14-16-22)32(26-10-4-3-9-25(26)30(38)41)17-23-7-2-6-12-28(23)39(31(32)42)20-33(35,36)37/h1-16,29,40H,17-20H2/t29-,32-/m0/s1.

What are the key properties of (3S,4S)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?

(3S,4S)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 591.03 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-2-[(2-chlorophenyl)methyl]-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23747908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).