prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C29H26N2O6 — CID 15166603

IUPACprop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(/C=C/C#N)ccc4c3)C[C@H]12
InChIInChI=1S/C29H26N2O6/c1-4-13-35-28(33)26-23(22-11-10-20-15-19(7-6-12-30)8-9-21(20)16-22)17-24-25(27(32)31(24)26)18(3)37-29(34)36-14-5-2/h4-11,15-16,18,24-25H,1-2,13-14,17H2,3H3/b7-6+/t18-,24-,25-/m1/s1
InChIKeyBUNGVRMACCOHGR-MNMRXHGZSA-N
MW498.54 g/mol
LogP4.78
Rot. Bonds9

About prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 15166603) has the molecular formula C29H26N2O6 and a molecular weight of 498.54 g/mol. Its IUPAC name is prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID15166603
Molecular FormulaC29H26N2O6
Molecular Weight498.54 g/mol
Exact Mass498.18
IUPAC Nameprop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESC=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(/C=C/C#N)ccc4c3)C[C@H]12
InChIInChI=1S/C29H26N2O6/c1-4-13-35-28(33)26-23(22-11-10-20-15-19(7-6-12-30)8-9-21(20)16-22)17-24-25(27(32)31(24)26)18(3)37-29(34)36-14-5-2/h4-11,15-16,18,24-25H,1-2,13-14,17H2,3H3/b7-6+/t18-,24-,25-/m1/s1
InChIKeyBUNGVRMACCOHGR-MNMRXHGZSA-N
XLogP4.78
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

6-(1-Hydroxyethyl)-3-naphthalen-2-yl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 44329658
prop-2-enyl (5S,6S)-4,4-difluoro-7-oxo-3-phenyl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23242618
prop-2-enyl (10S,11R,12S)-12-[(1R)-1-hydroxyethyl]-4-[4-(hydroxymethyl)phenyl]-13-oxo-14-azatetracyclo[8.5.0.02,7.011,14]pentadeca-1(15),2(7),3,5-tetraene-15-carboxylate
CID 9803567
prop-2-enyl (5R,6S)-3-[4-(iodomethyl)phenyl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14996516
prop-2-enyl (5R,6S)-3-(4-formylphenyl)-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 14996527
prop-2-enyl (5R,6S)-7-oxo-3-phenanthren-3-yl-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15159142
prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)phenanthren-3-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15159149
prop-2-enyl (5R,6S)-3-[4-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166588
prop-2-enyl (5R,6S)-3-[5-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166589
prop-2-enyl (5R,6S)-3-[6-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166590
prop-2-enyl (5R,6S)-3-[7-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166591
prop-2-enyl (5R,6S)-3-[8-(hydroxymethyl)naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15166592

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 15166603) is prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is C=CCOC(=O)O[C@H](C)[C@H]1C(=O)N2C(C(=O)OCC=C)=C(c3ccc4cc(/C=C/C#N)ccc4c3)C[C@H]12.
What is the InChIKey of prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is BUNGVRMACCOHGR-MNMRXHGZSA-N. The full InChI is InChI=1S/C29H26N2O6/c1-4-13-35-28(33)26-23(22-11-10-20-15-19(7-6-12-30)8-9-21(20)16-22)17-24-25(27(32)31(24)26)18(3)37-29(34)36-14-5-2/h4-11,15-16,18,24-25H,1-2,13-14,17H2,3H3/b7-6+/t18-,24-,25-/m1/s1.
What are the key properties of prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 498.54 g/mol, XLogP of 4.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S)-3-[6-[(E)-2-cyanoethenyl]naphthalen-2-yl]-7-oxo-6-[(1R)-1-prop-2-enoxycarbonyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 15166603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).