[(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol

C25H34N2O3 — CID 101423725

IUPAC[(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol
SMILESCOc1ccc(OC)c([C@@H]2CN3[C@H](C(C)C)[C@@H](CO)N(Cc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C25H34N2O3/c1-17(2)25-23(16-28)26(13-18-8-6-5-7-9-18)15-22-21(14-27(22)25)20-12-19(29-3)10-11-24(20)30-4/h5-12,17,21-23,25,28H,13-16H2,1-4H3/t21-,22-,23+,25+/m0/s1
InChIKeyFTONURYBHRXPPR-LYGMZBLVSA-N
MW410.56 g/mol
LogP3.37
Rot. Bonds7

About [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol

[(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol (PubChem CID 101423725) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol
PubChem CID101423725
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC Name[(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol
SMILESCOc1ccc(OC)c([C@@H]2CN3[C@H](C(C)C)[C@@H](CO)N(Cc4ccccc4)C[C@@H]23)c1
InChIInChI=1S/C25H34N2O3/c1-17(2)25-23(16-28)26(13-18-8-6-5-7-9-18)15-22-21(14-27(22)25)20-12-19(29-3)10-11-24(20)30-4/h5-12,17,21-23,25,28H,13-16H2,1-4H3/t21-,22-,23+,25+/m0/s1
InChIKeyFTONURYBHRXPPR-LYGMZBLVSA-N
XLogP3.37
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol?
The IUPAC name of [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol (CID 101423725) is [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol.
What is the SMILES notation for [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol?
The canonical SMILES for [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol is COc1ccc(OC)c([C@@H]2CN3[C@H](C(C)C)[C@@H](CO)N(Cc4ccccc4)C[C@@H]23)c1.
What is the InChIKey of [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol?
The InChIKey is FTONURYBHRXPPR-LYGMZBLVSA-N. The full InChI is InChI=1S/C25H34N2O3/c1-17(2)25-23(16-28)26(13-18-8-6-5-7-9-18)15-22-21(14-27(22)25)20-12-19(29-3)10-11-24(20)30-4/h5-12,17,21-23,25,28H,13-16H2,1-4H3/t21-,22-,23+,25+/m0/s1.
What are the key properties of [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol?
[(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol has a molecular weight of 410.56 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R,7R)-4-benzyl-7-(2,5-dimethoxyphenyl)-2-propan-2-yl-1,4-diazabicyclo[4.2.0]octan-3-yl]methanol is sourced from PubChem (CID 101423725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).