[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

C26H25N7O2 — CID 88576132

IUPAC[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESC=C/C=C(\C=C/N)c1ccc2c(-c3cn(-c4ccc(C(=O)N5CCOCC5)cc4)nn3)n[nH]c2c1
InChIInChI=1S/C26H25N7O2/c1-2-3-18(10-11-27)20-6-9-22-23(16-20)28-30-25(22)24-17-33(31-29-24)21-7-4-19(5-8-21)26(34)32-12-14-35-15-13-32/h2-11,16-17H,1,12-15,27H2,(H,28,30)/b11-10-,18-3+
InChIKeyFUBPEFPZPYAMJV-MMKMEQLLSA-N
MW467.53 g/mol
LogP3.32
Rot. Bonds6

About [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone

[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 88576132) has the molecular formula C26H25N7O2 and a molecular weight of 467.53 g/mol. Its IUPAC name is [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID88576132
Molecular FormulaC26H25N7O2
Molecular Weight467.53 g/mol
Exact Mass467.21
IUPAC Name[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone
SMILESC=C/C=C(\C=C/N)c1ccc2c(-c3cn(-c4ccc(C(=O)N5CCOCC5)cc4)nn3)n[nH]c2c1
InChIInChI=1S/C26H25N7O2/c1-2-3-18(10-11-27)20-6-9-22-23(16-20)28-30-25(22)24-17-33(31-29-24)21-7-4-19(5-8-21)26(34)32-12-14-35-15-13-32/h2-11,16-17H,1,12-15,27H2,(H,28,30)/b11-10-,18-3+
InChIKeyFUBPEFPZPYAMJV-MMKMEQLLSA-N
XLogP3.32
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone (CID 88576132) is [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is C=C/C=C(\C=C/N)c1ccc2c(-c3cn(-c4ccc(C(=O)N5CCOCC5)cc4)nn3)n[nH]c2c1.
What is the InChIKey of [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is FUBPEFPZPYAMJV-MMKMEQLLSA-N. The full InChI is InChI=1S/C26H25N7O2/c1-2-3-18(10-11-27)20-6-9-22-23(16-20)28-30-25(22)24-17-33(31-29-24)21-7-4-19(5-8-21)26(34)32-12-14-35-15-13-32/h2-11,16-17H,1,12-15,27H2,(H,28,30)/b11-10-,18-3+.
What are the key properties of [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone?
[4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 467.53 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]-1H-indazol-3-yl]triazol-1-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 88576132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).