3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C25H28N4O — CID 142054129

IUPAC3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESN/C=C\C=C(/N)c1cc(Cc2ccccc2)c(C#CC2(O)CN3CCC2CC3)cn1
InChIInChI=1S/C25H28N4O/c26-12-4-7-23(27)24-16-21(15-19-5-2-1-3-6-19)20(17-28-24)8-11-25(30)18-29-13-9-22(25)10-14-29/h1-7,12,16-17,22,30H,9-10,13-15,18,26-27H2/b12-4-,23-7-
InChIKeyFXAIVUZAVLCTPL-MXAVTIJRSA-N
MW400.53 g/mol
LogP2.25
Rot. Bonds4

About 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 142054129) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID142054129
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESN/C=C\C=C(/N)c1cc(Cc2ccccc2)c(C#CC2(O)CN3CCC2CC3)cn1
InChIInChI=1S/C25H28N4O/c26-12-4-7-23(27)24-16-21(15-19-5-2-1-3-6-19)20(17-28-24)8-11-25(30)18-29-13-9-22(25)10-14-29/h1-7,12,16-17,22,30H,9-10,13-15,18,26-27H2/b12-4-,23-7-
InChIKeyFXAIVUZAVLCTPL-MXAVTIJRSA-N
XLogP2.25
TPSA88.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 142054129) is 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is N/C=C\C=C(/N)c1cc(Cc2ccccc2)c(C#CC2(O)CN3CCC2CC3)cn1.
What is the InChIKey of 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is FXAIVUZAVLCTPL-MXAVTIJRSA-N. The full InChI is InChI=1S/C25H28N4O/c26-12-4-7-23(27)24-16-21(15-19-5-2-1-3-6-19)20(17-28-24)8-11-25(30)18-29-13-9-22(25)10-14-29/h1-7,12,16-17,22,30H,9-10,13-15,18,26-27H2/b12-4-,23-7-.
What are the key properties of 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 400.53 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-benzyl-6-[(1Z,3Z)-1,4-diaminobuta-1,3-dienyl]-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 142054129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).