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

C32H31F3N2O3 — CID 23863227

IUPAC(3S,4S)-2-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C32H31F3N2O3/c33-32(34,35)20-36-27-13-7-4-8-23(27)18-31(30(36)40)26-12-6-5-11-25(26)29(39)37(24-9-2-1-3-10-24)28(31)22-16-14-21(19-38)15-17-22/h4-8,11-17,24,28,38H,1-3,9-10,18-20H2/t28-,31-/m0/s1
InChIKeyBYKOIMUFOVXTHY-IZEXYCQBSA-N
MW548.61 g/mol
LogP6.10
Rot. Bonds4

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

(3S,4S)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23863227) has the molecular formula C32H31F3N2O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is (3S,4S)-2-cyclohexyl-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-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23863227
Molecular FormulaC32H31F3N2O3
Molecular Weight548.61 g/mol
Exact Mass548.23
IUPAC Name(3S,4S)-2-cyclohexyl-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)N1C1CCCCC1
InChIInChI=1S/C32H31F3N2O3/c33-32(34,35)20-36-27-13-7-4-8-23(27)18-31(30(36)40)26-12-6-5-11-25(26)29(39)37(24-9-2-1-3-10-24)28(31)22-16-14-21(19-38)15-17-22/h4-8,11-17,24,28,38H,1-3,9-10,18-20H2/t28-,31-/m0/s1
InChIKeyBYKOIMUFOVXTHY-IZEXYCQBSA-N
XLogP6.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23863227) is (3S,4S)-2-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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)N1C1CCCCC1.
What is the InChIKey of (3S,4S)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is BYKOIMUFOVXTHY-IZEXYCQBSA-N. The full InChI is InChI=1S/C32H31F3N2O3/c33-32(34,35)20-36-27-13-7-4-8-23(27)18-31(30(36)40)26-12-6-5-11-25(26)29(39)37(24-9-2-1-3-10-24)28(31)22-16-14-21(19-38)15-17-22/h4-8,11-17,24,28,38H,1-3,9-10,18-20H2/t28-,31-/m0/s1.
What are the key properties of (3S,4S)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 548.61 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-1'-(2,2,2-trifluoroethyl)spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23863227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).