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

C41H35F3N2O4 — CID 23863759

IUPAC(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCOc1ccc(CCN2C(=O)[C@@]3(Cc4ccccc42)c2ccccc2C(=O)N(Cc2ccccc2C(F)(F)F)[C@H]3c2ccc(CO)cc2)cc1
InChIInChI=1S/C41H35F3N2O4/c1-50-32-20-16-27(17-21-32)22-23-45-36-13-7-3-8-30(36)24-40(39(45)49)35-12-6-4-10-33(35)38(48)46(37(40)29-18-14-28(26-47)15-19-29)25-31-9-2-5-11-34(31)41(42,43)44/h2-21,37,47H,22-26H2,1H3/t37-,40-/m0/s1
InChIKeyFRRYLWDBOITJCK-DFUITMLUSA-N
MW676.74 g/mol
LogP7.67
Rot. Bonds8

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

(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (PubChem CID 23863759) has the molecular formula C41H35F3N2O4 and a molecular weight of 676.74 g/mol. Its IUPAC name is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-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'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
PubChem CID23863759
Molecular FormulaC41H35F3N2O4
Molecular Weight676.74 g/mol
Exact Mass676.25
IUPAC Name(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione
SMILESCOc1ccc(CCN2C(=O)[C@@]3(Cc4ccccc42)c2ccccc2C(=O)N(Cc2ccccc2C(F)(F)F)[C@H]3c2ccc(CO)cc2)cc1
InChIInChI=1S/C41H35F3N2O4/c1-50-32-20-16-27(17-21-32)22-23-45-36-13-7-3-8-30(36)24-40(39(45)49)35-12-6-4-10-33(35)38(48)46(37(40)29-18-14-28(26-47)15-19-29)25-31-9-2-5-11-34(31)41(42,43)44/h2-21,37,47H,22-26H2,1H3/t37-,40-/m0/s1
InChIKeyFRRYLWDBOITJCK-DFUITMLUSA-N
XLogP7.67
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-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'-[2-(4-methoxyphenyl)ethyl]-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'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione (CID 23863759) is (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-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'-[2-(4-methoxyphenyl)ethyl]-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'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is COc1ccc(CCN2C(=O)[C@@]3(Cc4ccccc42)c2ccccc2C(=O)N(Cc2ccccc2C(F)(F)F)[C@H]3c2ccc(CO)cc2)cc1.
What is the InChIKey of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
The InChIKey is FRRYLWDBOITJCK-DFUITMLUSA-N. The full InChI is InChI=1S/C41H35F3N2O4/c1-50-32-20-16-27(17-21-32)22-23-45-36-13-7-3-8-30(36)24-40(39(45)49)35-12-6-4-10-33(35)38(48)46(37(40)29-18-14-28(26-47)15-19-29)25-31-9-2-5-11-34(31)41(42,43)44/h2-21,37,47H,22-26H2,1H3/t37-,40-/m0/s1.
What are the key properties of (3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione?
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-1'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione has a molecular weight of 676.74 g/mol, XLogP of 7.67, 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'-[2-(4-methoxyphenyl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]spiro[3H-isoquinoline-4,3'-4H-quinoline]-1,2'-dione is sourced from PubChem (CID 23863759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).