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

C35H31F3N2O3 — CID 23835414

IUPAC(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCC(C)N1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C35H31F3N2O3/c1-22(2)40-30-14-8-4-9-25(30)19-34(33(40)43)29-13-7-5-11-27(29)32(42)39(31(34)24-17-15-23(21-41)16-18-24)20-26-10-3-6-12-28(26)35(36,37)38/h3-18,22,31,41H,19-21H2,1-2H3/t31-,34-/m0/s1
InChIKeyRGPLLAKCRXRVDC-VBTAUBHQSA-N
MW584.64 g/mol
LogP6.83
Rot. Bonds5

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

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23835414) has the molecular formula C35H31F3N2O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-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'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23835414
Molecular FormulaC35H31F3N2O3
Molecular Weight584.64 g/mol
Exact Mass584.23
IUPAC Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCC(C)N1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C35H31F3N2O3/c1-22(2)40-30-14-8-4-9-25(30)19-34(33(40)43)29-13-7-5-11-27(29)32(42)39(31(34)24-17-15-23(21-41)16-18-24)20-26-10-3-6-12-28(26)35(36,37)38/h3-18,22,31,41H,19-21H2,1-2H3/t31-,34-/m0/s1
InChIKeyRGPLLAKCRXRVDC-VBTAUBHQSA-N
XLogP6.83
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-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)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-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'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23835414) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-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'-propan-2-yl-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'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is CC(C)N1C(=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'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is RGPLLAKCRXRVDC-VBTAUBHQSA-N. The full InChI is InChI=1S/C35H31F3N2O3/c1-22(2)40-30-14-8-4-9-25(30)19-34(33(40)43)29-13-7-5-11-27(29)32(42)39(31(34)24-17-15-23(21-41)16-18-24)20-26-10-3-6-12-28(26)35(36,37)38/h3-18,22,31,41H,19-21H2,1-2H3/t31-,34-/m0/s1.
What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 584.64 g/mol, XLogP of 6.83, 5 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'-propan-2-yl-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23835414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).