(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one

C31H27N3O2 — CID 102427858

IUPAC(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one
SMILESCOc1ccc(N2C(=O)[C@@]3(C(C)C(c4ccccc4)=NN3c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H27N3O2/c1-22-28(23-12-6-3-7-13-23)32-34(26-16-10-5-11-17-26)31(22)29(24-14-8-4-9-15-24)33(30(31)35)25-18-20-27(36-2)21-19-25/h3-22,29H,1-2H3/t22?,29-,31-/m1/s1
InChIKeyJBMWBIPXEBQERD-NJLJKATFSA-N
MW473.58 g/mol
LogP6.08
Rot. Bonds5

About (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one

(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one (PubChem CID 102427858) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one
PubChem CID102427858
Molecular FormulaC31H27N3O2
Molecular Weight473.58 g/mol
Exact Mass473.21
IUPAC Name(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one
SMILESCOc1ccc(N2C(=O)[C@@]3(C(C)C(c4ccccc4)=NN3c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C31H27N3O2/c1-22-28(23-12-6-3-7-13-23)32-34(26-16-10-5-11-17-26)31(22)29(24-14-8-4-9-15-24)33(30(31)35)25-18-20-27(36-2)21-19-25/h3-22,29H,1-2H3/t22?,29-,31-/m1/s1
InChIKeyJBMWBIPXEBQERD-NJLJKATFSA-N
XLogP6.08
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one?
The IUPAC name of (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one (CID 102427858) is (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one.
What is the SMILES notation for (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one?
The canonical SMILES for (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one is COc1ccc(N2C(=O)[C@@]3(C(C)C(c4ccccc4)=NN3c3ccccc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one?
The InChIKey is JBMWBIPXEBQERD-NJLJKATFSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-22-28(23-12-6-3-7-13-23)32-34(26-16-10-5-11-17-26)31(22)29(24-14-8-4-9-15-24)33(30(31)35)25-18-20-27(36-2)21-19-25/h3-22,29H,1-2H3/t22?,29-,31-/m1/s1.
What are the key properties of (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one?
(1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one has a molecular weight of 473.58 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-(4-methoxyphenyl)-8-methyl-1,5,7-triphenyl-2,5,6-triazaspiro[3.4]oct-6-en-3-one is sourced from PubChem (CID 102427858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).