benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol

C63H64N6O12 — CID 161162263

IUPACbenzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol
SMILESCC(=O)NC(=O)OC/C(=C1\C(=O)N2C1CC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)c1ccccn1.CC1(C)CC2/C(=C(/COC(N)=O)c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CO
InChIInChI=1S/C32H31N3O6.C30H29N3O5.CH4O/c1-20(36)34-31(39)40-19-23(24-16-10-11-17-33-24)26-25-18-32(2,3)28(35(25)29(26)37)30(38)41-27(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-30(2)17-23-24(21(18-37-29(31)36)22-15-9-10-16-32-22)27(34)33(23)26(30)28(35)38-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2/h4-17,25,27-28H,18-19H2,1-3H3,(H,34,36,39);3-16,23,25-26H,17-18H2,1-2H3,(H2,31,36);2H,1H3/b26-23+;24-21+;/t25?,28-;23?,26-;/m00./s1
InChIKeyUQBMIFMASALERC-IDBVVEJZSA-N
MW1097.23 g/mol
LogP8.33
Rot. Bonds14

About benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol

benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol (PubChem CID 161162263) has the molecular formula C63H64N6O12 and a molecular weight of 1097.23 g/mol. Its IUPAC name is benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol.

Molecular Properties

Compound Namebenzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol
PubChem CID161162263
Molecular FormulaC63H64N6O12
Molecular Weight1097.23 g/mol
Exact Mass1096.46
IUPAC Namebenzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol
SMILESCC(=O)NC(=O)OC/C(=C1\C(=O)N2C1CC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)c1ccccn1.CC1(C)CC2/C(=C(/COC(N)=O)c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CO
InChIInChI=1S/C32H31N3O6.C30H29N3O5.CH4O/c1-20(36)34-31(39)40-19-23(24-16-10-11-17-33-24)26-25-18-32(2,3)28(35(25)29(26)37)30(38)41-27(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-30(2)17-23-24(21(18-37-29(31)36)22-15-9-10-16-32-22)27(34)33(23)26(30)28(35)38-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2/h4-17,25,27-28H,18-19H2,1-3H3,(H,34,36,39);3-16,23,25-26H,17-18H2,1-2H3,(H2,31,36);2H,1H3/b26-23+;24-21+;/t25?,28-;23?,26-;/m00./s1
InChIKeyUQBMIFMASALERC-IDBVVEJZSA-N
XLogP8.33
TPSA246.95 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.23
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol with MolForge

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Related Compounds

benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 159178536
sodium;(2R,6Z)-6-[2-(2-aminoethylamino)-2-oxo-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-3,3-dimethyl-7-oxo-6-[2-oxo-2-[2-[2-(4-phenylphenyl)propan-2-yloxycarbonylamino]ethylamino]-1-pyridin-2-ylethylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158599904
benzhydryl (2S,5R)-6-(2-amino-2-oxo-1-pyridin-2-ylethylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91612168
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
benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158951254
sodium;(2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 157401359
benzhydryl (2R,6E)-6-[(4-ethyl-2-pyridinyl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 162191175
benzhydryl (2R,6E)-6-[[4-(aminomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6E)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 162241275
benzhydryl (2S,5R)-6-(3,3-difluoro-2-oxo-1-pyridin-2-ylpropylidene)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90891065
sodium;benzhydryl (2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6Z)-3,3-dimethyl-6-(3-methyl-1-pyridin-2-ylbut-2-enylidene)-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 160630453
sodium;benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;(2S,5R,6E)-3,3-dimethyl-6-[methylsulfanyl(pyridin-2-yl)methylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158857766
benzhydryl (2S,5R,6E)-3,3-dimethyl-6-[2-(4-nitrophenoxy)-2-oxo-1-pyridin-2-ylethylidene]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142476

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol?
The IUPAC name of benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol (CID 161162263) is benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol.
What is the SMILES notation for benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol?
The canonical SMILES for benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol is CC(=O)NC(=O)OC/C(=C1\C(=O)N2C1CC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1)c1ccccn1.CC1(C)CC2/C(=C(/COC(N)=O)c3ccccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CO.
What is the InChIKey of benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol?
The InChIKey is UQBMIFMASALERC-IDBVVEJZSA-N. The full InChI is InChI=1S/C32H31N3O6.C30H29N3O5.CH4O/c1-20(36)34-31(39)40-19-23(24-16-10-11-17-33-24)26-25-18-32(2,3)28(35(25)29(26)37)30(38)41-27(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-30(2)17-23-24(21(18-37-29(31)36)22-15-9-10-16-32-22)27(34)33(23)26(30)28(35)38-25(19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-2/h4-17,25,27-28H,18-19H2,1-3H3,(H,34,36,39);3-16,23,25-26H,17-18H2,1-2H3,(H2,31,36);2H,1H3/b26-23+;24-21+;/t25?,28-;23?,26-;/m00./s1.
What are the key properties of benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol?
benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol has a molecular weight of 1097.23 g/mol, XLogP of 8.33, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R,6Z)-6-[2-(acetylcarbamoyloxy)-1-pyridin-2-ylethylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,6Z)-6-(2-carbamoyloxy-1-pyridin-2-ylethylidene)-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;methanol is sourced from PubChem (CID 161162263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).