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

C37H36F3N3O3 — CID 24868826

IUPAC(3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCN(C)CCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C37H36F3N3O3/c1-41(2)20-9-21-42-32-15-8-4-10-27(32)22-36(35(42)46)31-14-7-5-12-29(31)34(45)43(33(36)26-18-16-25(24-44)17-19-26)23-28-11-3-6-13-30(28)37(38,39)40/h3-8,10-19,33,44H,9,20-24H2,1-2H3/t33-,36-/m0/s1
InChIKeyDTEGINMMSHEVMU-JUKUECOXSA-N
MW627.71 g/mol
LogP6.37
Rot. Bonds8

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

(3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 24868826) has the molecular formula C37H36F3N3O3 and a molecular weight of 627.71 g/mol. Its IUPAC name is (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.

Molecular Properties

Compound Name(3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID24868826
Molecular FormulaC37H36F3N3O3
Molecular Weight627.71 g/mol
Exact Mass627.27
IUPAC Name(3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCN(C)CCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C37H36F3N3O3/c1-41(2)20-9-21-42-32-15-8-4-10-27(32)22-36(35(42)46)31-14-7-5-12-29(31)34(45)43(33(36)26-18-16-25(24-44)17-19-26)23-28-11-3-6-13-30(28)37(38,39)40/h3-8,10-19,33,44H,9,20-24H2,1-2H3/t33-,36-/m0/s1
InChIKeyDTEGINMMSHEVMU-JUKUECOXSA-N
XLogP6.37
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.71
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-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)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The IUPAC name of (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 24868826) is (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione.
What is the SMILES notation for (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The canonical SMILES for (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is CN(C)CCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1.
What is the InChIKey of (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is DTEGINMMSHEVMU-JUKUECOXSA-N. The full InChI is InChI=1S/C37H36F3N3O3/c1-41(2)20-9-21-42-32-15-8-4-10-27(32)22-36(35(42)46)31-14-7-5-12-29(31)34(45)43(33(36)26-18-16-25(24-44)17-19-26)23-28-11-3-6-13-30(28)37(38,39)40/h3-8,10-19,33,44H,9,20-24H2,1-2H3/t33-,36-/m0/s1.
What are the key properties of (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 627.71 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1'-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 24868826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).