(1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

C25H28N2O3 — CID 66743598

IUPAC(1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1OC)CC(c1ccccc1)[C@@H](CC1=NC(C)(C)CO1)[C@@H]2C#N
InChIInChI=1S/C25H28N2O3/c1-25(2)15-30-23(27-25)13-19-18(16-8-6-5-7-9-16)12-20-17(21(19)14-26)10-11-22(28-3)24(20)29-4/h5-11,18-19,21H,12-13,15H2,1-4H3/t18?,19-,21-/m1/s1
InChIKeyUBDFNWBJRAEIGI-NYKYFDBJSA-N
MW404.51 g/mol
LogP4.86
Rot. Bonds5

About (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile

(1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (PubChem CID 66743598) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.

Molecular Properties

Compound Name(1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
PubChem CID66743598
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name(1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1OC)CC(c1ccccc1)[C@@H](CC1=NC(C)(C)CO1)[C@@H]2C#N
InChIInChI=1S/C25H28N2O3/c1-25(2)15-30-23(27-25)13-19-18(16-8-6-5-7-9-16)12-20-17(21(19)14-26)10-11-22(28-3)24(20)29-4/h5-11,18-19,21H,12-13,15H2,1-4H3/t18?,19-,21-/m1/s1
InChIKeyUBDFNWBJRAEIGI-NYKYFDBJSA-N
XLogP4.86
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The IUPAC name of (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile (CID 66743598) is (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile.
What is the SMILES notation for (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The canonical SMILES for (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is COc1ccc2c(c1OC)CC(c1ccccc1)[C@@H](CC1=NC(C)(C)CO1)[C@@H]2C#N.
What is the InChIKey of (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
The InChIKey is UBDFNWBJRAEIGI-NYKYFDBJSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-25(2)15-30-23(27-25)13-19-18(16-8-6-5-7-9-16)12-20-17(21(19)14-26)10-11-22(28-3)24(20)29-4/h5-11,18-19,21H,12-13,15H2,1-4H3/t18?,19-,21-/m1/s1.
What are the key properties of (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile?
(1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile has a molecular weight of 404.51 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-5,6-dimethoxy-3-phenyl-1,2,3,4-tetrahydronaphthalene-1-carbonitrile is sourced from PubChem (CID 66743598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).