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

C19H24N4O4 — CID 159147551

IUPAC(2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3ccc(C(=O)NCCCN)cn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H24N4O4/c1-19(2)9-14-13(17(25)23(14)15(19)18(26)27)8-12-5-4-11(10-22-12)16(24)21-7-3-6-20/h4-5,8,10,14-15H,3,6-7,9,20H2,1-2H3,(H,21,24)(H,26,27)/b13-8+/t14?,15-/m0/s1
InChIKeyDRLGGPFKCMXGCI-XHQQJMQZSA-N
MW372.43 g/mol
LogP0.64
Rot. Bonds6

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

(2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 159147551) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-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-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID159147551
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)CC2/C(=C\c3ccc(C(=O)NCCCN)cn3)C(=O)N2[C@H]1C(=O)O
InChIInChI=1S/C19H24N4O4/c1-19(2)9-14-13(17(25)23(14)15(19)18(26)27)8-12-5-4-11(10-22-12)16(24)21-7-3-6-20/h4-5,8,10,14-15H,3,6-7,9,20H2,1-2H3,(H,21,24)(H,26,27)/b13-8+/t14?,15-/m0/s1
InChIKeyDRLGGPFKCMXGCI-XHQQJMQZSA-N
XLogP0.64
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,6E)-6-[[4-(hydroxymethyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 158060839
N-(4-aminobutyl)-6-(hydroxyiminomethyl)pyridine-3-carboxamide
CID 135503305
(2S,3R,5R,6Z)-3-(carbamoyloxymethyl)-6-[(5-carbamoyl-2-pyridinyl)methylidene]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624765
(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 153037190
(2S,5R,6Z)-6-[[3-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624689
N-(2-aminoethyl)-6-[(E)-hydroxyiminomethyl]pyridine-3-carboxamide
CID 135495466
N-(4-aminobutyl)-6-fluoropyridine-3-carboxamide
CID 63978211
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007
N-(3-aminopropyl)-4-(3,5-dimethylpyrazol-1-yl)benzamide
CID 119408817
N-(3-aminopropyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 119408955
(2S,3R,5R)-6-[[4-(2-aminoethylcarbamoyl)-2-pyridinyl]methylidene]-3-[(3,4-dihydroxyphenyl)methylcarbamoyloxymethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91261587
N-(3-hydroxypropyl)-6-methylpyridine-3-carboxamide
CID 43417610

Frequently Asked Questions

What is the IUPAC name of (2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-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-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 159147551) is (2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-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-(3-aminopropylcarbamoyl)-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-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)CC2/C(=C\c3ccc(C(=O)NCCCN)cn3)C(=O)N2[C@H]1C(=O)O.
What is the InChIKey of (2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is DRLGGPFKCMXGCI-XHQQJMQZSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-19(2)9-14-13(17(25)23(14)15(19)18(26)27)8-12-5-4-11(10-22-12)16(24)21-7-3-6-20/h4-5,8,10,14-15H,3,6-7,9,20H2,1-2H3,(H,21,24)(H,26,27)/b13-8+/t14?,15-/m0/s1.
What are the key properties of (2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 372.43 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6E)-6-[[5-(3-aminopropylcarbamoyl)-2-pyridinyl]methylidene]-3,3-dimethyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 159147551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).