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

C36H33F3N2O4 — CID 23863760

IUPAC(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCOCCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C36H33F3N2O4/c1-45-20-8-19-40-31-14-7-3-9-26(31)21-35(34(40)44)30-13-6-4-11-28(30)33(43)41(32(35)25-17-15-24(23-42)16-18-25)22-27-10-2-5-12-29(27)36(37,38)39/h2-7,9-18,32,42H,8,19-23H2,1H3/t32-,35-/m0/s1
InChIKeyUPBBURUWLTUGNB-SHUZPENHSA-N
MW614.66 g/mol
LogP6.46
Rot. Bonds8

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

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23863760) has the molecular formula C36H33F3N2O4 and a molecular weight of 614.66 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-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'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23863760
Molecular FormulaC36H33F3N2O4
Molecular Weight614.66 g/mol
Exact Mass614.24
IUPAC Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCOCCCN1C(=O)[C@@]2(Cc3ccccc31)c1ccccc1C(=O)N(Cc1ccccc1C(F)(F)F)[C@H]2c1ccc(CO)cc1
InChIInChI=1S/C36H33F3N2O4/c1-45-20-8-19-40-31-14-7-3-9-26(31)21-35(34(40)44)30-13-6-4-11-28(30)33(43)41(32(35)25-17-15-24(23-42)16-18-25)22-27-10-2-5-12-29(27)36(37,38)39/h2-7,9-18,32,42H,8,19-23H2,1H3/t32-,35-/m0/s1
InChIKeyUPBBURUWLTUGNB-SHUZPENHSA-N
XLogP6.46
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.66
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-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'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23863760) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-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'-(3-methoxypropyl)-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'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is COCCCN1C(=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'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is UPBBURUWLTUGNB-SHUZPENHSA-N. The full InChI is InChI=1S/C36H33F3N2O4/c1-45-20-8-19-40-31-14-7-3-9-26(31)21-35(34(40)44)30-13-6-4-11-28(30)33(43)41(32(35)25-17-15-24(23-42)16-18-25)22-27-10-2-5-12-29(27)36(37,38)39/h2-7,9-18,32,42H,8,19-23H2,1H3/t32-,35-/m0/s1.
What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 614.66 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-(3-methoxypropyl)-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23863760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).