benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

C32H31N3O5 — CID 158924643

IUPACbenzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)Nc1ccc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C32H31N3O5/c1-4-17-39-31(38)34-24-16-15-23(33-20-24)18-25-26-19-32(2,3)28(35(26)29(25)36)30(37)40-27(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16,18,20,26-28H,1,17,19H2,2-3H3,(H,34,38)/b25-18+/t26?,28-/m0/s1
InChIKeyBGDNZCZNOGFNKY-LNQFXDPCSA-N
MW537.62 g/mol
LogP5.54
Rot. Bonds8

About benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 158924643) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID158924643
Molecular FormulaC32H31N3O5
Molecular Weight537.62 g/mol
Exact Mass537.23
IUPAC Namebenzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)Nc1ccc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C32H31N3O5/c1-4-17-39-31(38)34-24-16-15-23(33-20-24)18-25-26-19-32(2,3)28(35(26)29(25)36)30(37)40-27(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16,18,20,26-28H,1,17,19H2,2-3H3,(H,34,38)/b25-18+/t26?,28-/m0/s1
InChIKeyBGDNZCZNOGFNKY-LNQFXDPCSA-N
XLogP5.54
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 158924643) is benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)Nc1ccc(/C=C2/C(=O)N3C2CC(C)(C)[C@@H]3C(=O)OC(c2ccccc2)c2ccccc2)nc1.
What is the InChIKey of benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is BGDNZCZNOGFNKY-LNQFXDPCSA-N. The full InChI is InChI=1S/C32H31N3O5/c1-4-17-39-31(38)34-24-16-15-23(33-20-24)18-25-26-19-32(2,3)28(35(26)29(25)36)30(37)40-27(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h4-16,18,20,26-28H,1,17,19H2,2-3H3,(H,34,38)/b25-18+/t26?,28-/m0/s1.
What are the key properties of benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,6E)-3,3-dimethyl-7-oxo-6-[[5-(prop-2-enoxycarbonylamino)-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 158924643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).