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

C58H56N8O6 — CID 162241275

IUPACbenzhydryl (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
SMILESCC1(C)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CC1(C)CC2/C(=C\c3cc(CN=[N+]=[N-])ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N5O3.C29H29N3O3/c1-29(2)17-24-23(16-22-15-19(13-14-31-22)18-32-33-30)27(35)34(24)26(29)28(36)37-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-29(2)17-24-23(16-22-15-19(18-30)13-14-31-22)27(33)32(24)26(29)28(34)35-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24-26H,17-18H2,1-2H3;3-16,24-26H,17-18,30H2,1-2H3/b2*23-16+/t2*24?,26-/m00/s1
InChIKeyZWSVXYRQLQNSSO-CYVMGBKJSA-N
MW961.14 g/mol
LogP9.88
Rot. Bonds13

About 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

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 (PubChem CID 162241275) has the molecular formula C58H56N8O6 and a molecular weight of 961.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzhydryl (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
PubChem CID162241275
Molecular FormulaC58H56N8O6
Molecular Weight961.14 g/mol
Exact Mass960.43
IUPAC Namebenzhydryl (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
SMILESCC1(C)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CC1(C)CC2/C(=C\c3cc(CN=[N+]=[N-])ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H27N5O3.C29H29N3O3/c1-29(2)17-24-23(16-22-15-19(13-14-31-22)18-32-33-30)27(35)34(24)26(29)28(36)37-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-29(2)17-24-23(16-22-15-19(18-30)13-14-31-22)27(33)32(24)26(29)28(34)35-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24-26H,17-18H2,1-2H3;3-16,24-26H,17-18,30H2,1-2H3/b2*23-16+/t2*24?,26-/m00/s1
InChIKeyZWSVXYRQLQNSSO-CYVMGBKJSA-N
XLogP9.88
TPSA193.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.14
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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,3R,6E)-3-(carbamoyloxymethyl)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3-methyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate;benzhydryl (2R,3R,6E)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158009600
(2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158060839
benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158951254
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 (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91210274
benzhydryl (2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(4-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142484
benzhydryl (2R,6Z)-6-[iodo(pyridin-2-yl)methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 159178536
(2S,6Z)-6-[[4-(azidomethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbaldehyde
CID 89108440
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
benzhydryl (2S,5R)-6-[[4-[2-(dimethylamino)ethylcarbamoyl]-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90906779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC2/C(=C\c3cc(CN)ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.CC1(C)CC2/C(=C\c3cc(CN=[N+]=[N-])ccn3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is ZWSVXYRQLQNSSO-CYVMGBKJSA-N. The full InChI is InChI=1S/C29H27N5O3.C29H29N3O3/c1-29(2)17-24-23(16-22-15-19(13-14-31-22)18-32-33-30)27(35)34(24)26(29)28(36)37-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21;1-29(2)17-24-23(16-22-15-19(18-30)13-14-31-22)27(33)32(24)26(29)28(34)35-25(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24-26H,17-18H2,1-2H3;3-16,24-26H,17-18,30H2,1-2H3/b2*23-16+/t2*24?,26-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 961.14 g/mol, XLogP of 9.88, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162241275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).