benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

C34H30N4O5 — CID 157050807

IUPACbenzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N4O5/c1-34(22-42-33(41)37-25-15-18-35-19-16-25)21-28-27(20-26-14-8-9-17-36-26)31(39)38(28)30(34)32(40)43-29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-20,28-30H,21-22H2,1H3,(H,35,37,41)/b27-20+/t28?,30-,34-/m0/s1
InChIKeyAAEKKXYQDHLASF-WBKAUCMMSA-N
MW574.64 g/mol
LogP5.43
Rot. Bonds8

About benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 157050807) has the molecular formula C34H30N4O5 and a molecular weight of 574.64 g/mol. Its IUPAC name is benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID157050807
Molecular FormulaC34H30N4O5
Molecular Weight574.64 g/mol
Exact Mass574.22
IUPAC Namebenzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H30N4O5/c1-34(22-42-33(41)37-25-15-18-35-19-16-25)21-28-27(20-26-14-8-9-17-36-26)31(39)38(28)30(34)32(40)43-29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-20,28-30H,21-22H2,1H3,(H,35,37,41)/b27-20+/t28?,30-,34-/m0/s1
InChIKeyAAEKKXYQDHLASF-WBKAUCMMSA-N
XLogP5.43
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.64
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate 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 benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 157050807) is benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@@]1(COC(=O)Nc2ccncc2)CC2/C(=C\c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AAEKKXYQDHLASF-WBKAUCMMSA-N. The full InChI is InChI=1S/C34H30N4O5/c1-34(22-42-33(41)37-25-15-18-35-19-16-25)21-28-27(20-26-14-8-9-17-36-26)31(39)38(28)30(34)32(40)43-29(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-20,28-30H,21-22H2,1H3,(H,35,37,41)/b27-20+/t28?,30-,34-/m0/s1.
What are the key properties of benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 574.64 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 157050807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).