(1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid

C14H16N6O4 — CID 159656075

IUPAC(1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.[N-]=[N+]=Nc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIInChI=1S/C10H12N6.C4H4O4/c11-15-14-8-1-9(4-13-3-8)16-6-7-2-12-5-10(7)16;5-3(6)1-2-4(7)8/h1,3-4,7,10,12H,2,5-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-,10-;/m1./s1
InChIKeyMSEQZUGSSQUICS-AXQPOKSYSA-N
MW332.32 g/mol
LogP1.14
Rot. Bonds4

About (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid

(1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid (PubChem CID 159656075) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name(1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid
PubChem CID159656075
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name(1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid
SMILESO=C(O)/C=C/C(=O)O.[N-]=[N+]=Nc1cncc(N2C[C@H]3CNC[C@H]32)c1
InChIInChI=1S/C10H12N6.C4H4O4/c11-15-14-8-1-9(4-13-3-8)16-6-7-2-12-5-10(7)16;5-3(6)1-2-4(7)8/h1,3-4,7,10,12H,2,5-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-,10-;/m1./s1
InChIKeyMSEQZUGSSQUICS-AXQPOKSYSA-N
XLogP1.14
TPSA151.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]pyridine-3-carbonitrile;bis((E)-but-2-enedioic acid)
CID 23634912
6-(5-ethynyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 22646869
6-[5-[(1R,5S)-3,6-diazabicyclo[3.2.0]heptan-6-yl]-3-pyridinyl]-1H-indole;bis(2,2,2-trifluoroacetic acid)
CID 87621913
(3aR,6aR)-1-(6-chloro-3-pyridinyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole;but-2-enedioic acid
CID 173015125
7-(5-fluoro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 22647177
(1R,5S)-6-(6-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane
CID 66757631
(1R)-6-(4-methylphenyl)-3,6-diazabicyclo[3.2.0]heptane
CID 135297088
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N-(3,5-dimethylphenyl)pyridine-3-carboxamide;(E)-but-2-enedioic acid
CID 56648233
(1R,5S)-6-(6-chloro-5-methyl-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;4-methylbenzenesulfonic acid
CID 23636265
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine
CID 160798960
but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
CID 66757338
(1S,6S)-7-(5,6-dichloro-3-pyridinyl)-3,7-diazabicyclo[4.2.0]octane
CID 87137238

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid?
The IUPAC name of (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid (CID 159656075) is (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid.
What is the SMILES notation for (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid?
The canonical SMILES for (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid is O=C(O)/C=C/C(=O)O.[N-]=[N+]=Nc1cncc(N2C[C@H]3CNC[C@H]32)c1.
What is the InChIKey of (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid?
The InChIKey is MSEQZUGSSQUICS-AXQPOKSYSA-N. The full InChI is InChI=1S/C10H12N6.C4H4O4/c11-15-14-8-1-9(4-13-3-8)16-6-7-2-12-5-10(7)16;5-3(6)1-2-4(7)8/h1,3-4,7,10,12H,2,5-6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t7-,10-;/m1./s1.
What are the key properties of (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid?
(1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid has a molecular weight of 332.32 g/mol, XLogP of 1.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(5-azido-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane;(E)-but-2-enedioic acid is sourced from PubChem (CID 159656075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).