(2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C17H21N5O3 — CID 160753594

IUPAC(2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3ccc(CN=C(N)N)cn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H21N5O3/c1-17(2)6-12-11(14(23)22(12)13(17)15(24)25)5-10-4-3-9(7-20-10)8-21-16(18)19/h3-5,7,12-13H,6,8H2,1-2H3,(H,24,25)(H4,18,19,21)/b11-5+/t12?,13-/m0/s1
InChIKeyWABMFHIUEXQEQP-HVJKLJFUSA-N
MW343.39 g/mol
LogP0.33
Rot. Bonds4

About (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 160753594) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID160753594
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3ccc(CN=C(N)N)cn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C17H21N5O3/c1-17(2)6-12-11(14(23)22(12)13(17)15(24)25)5-10-4-3-9(7-20-10)8-21-16(18)19/h3-5,7,12-13H,6,8H2,1-2H3,(H,24,25)(H4,18,19,21)/b11-5+/t12?,13-/m0/s1
InChIKeyWABMFHIUEXQEQP-HVJKLJFUSA-N
XLogP0.33
TPSA134.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 160753594) is (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)CC2/C(=C\c3ccc(CN=C(N)N)cn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is WABMFHIUEXQEQP-HVJKLJFUSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2)6-12-11(14(23)22(12)13(17)15(24)25)5-10-4-3-9(7-20-10)8-21-16(18)19/h3-5,7,12-13H,6,8H2,1-2H3,(H,24,25)(H4,18,19,21)/b11-5+/t12?,13-/m0/s1.
What are the key properties of (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E)-6-[[5-[(diaminomethylideneamino)methyl]-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 160753594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).