6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine

C27H34N6O — CID 145371767

IUPAC6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine
SMILESNNc1nc(N)cc(C(CCCN2CCC3(CC2)OCc2ccccc23)c2ccccc2)c1N
InChIInChI=1S/C27H34N6O/c28-24-17-22(25(29)26(31-24)32-30)21(19-7-2-1-3-8-19)10-6-14-33-15-12-27(13-16-33)23-11-5-4-9-20(23)18-34-27/h1-5,7-9,11,17,21H,6,10,12-16,18,29-30H2,(H3,28,31,32)
InChIKeyDMMSFGXJLQXXOZ-UHFFFAOYSA-N
MW458.61 g/mol
LogP3.97
Rot. Bonds7

About 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine

6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine (PubChem CID 145371767) has the molecular formula C27H34N6O and a molecular weight of 458.61 g/mol. Its IUPAC name is 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine
PubChem CID145371767
Molecular FormulaC27H34N6O
Molecular Weight458.61 g/mol
Exact Mass458.28
IUPAC Name6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine
SMILESNNc1nc(N)cc(C(CCCN2CCC3(CC2)OCc2ccccc23)c2ccccc2)c1N
InChIInChI=1S/C27H34N6O/c28-24-17-22(25(29)26(31-24)32-30)21(19-7-2-1-3-8-19)10-6-14-33-15-12-27(13-16-33)23-11-5-4-9-20(23)18-34-27/h1-5,7-9,11,17,21H,6,10,12-16,18,29-30H2,(H3,28,31,32)
InChIKeyDMMSFGXJLQXXOZ-UHFFFAOYSA-N
XLogP3.97
TPSA115.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.61
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine?
The IUPAC name of 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine (CID 145371767) is 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine.
What is the SMILES notation for 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine?
The canonical SMILES for 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine is NNc1nc(N)cc(C(CCCN2CCC3(CC2)OCc2ccccc23)c2ccccc2)c1N.
What is the InChIKey of 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine?
The InChIKey is DMMSFGXJLQXXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O/c28-24-17-22(25(29)26(31-24)32-30)21(19-7-2-1-3-8-19)10-6-14-33-15-12-27(13-16-33)23-11-5-4-9-20(23)18-34-27/h1-5,7-9,11,17,21H,6,10,12-16,18,29-30H2,(H3,28,31,32).
What are the key properties of 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine?
6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine has a molecular weight of 458.61 g/mol, XLogP of 3.97, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydrazinyl-4-(1-phenyl-4-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylbutyl)pyridine-2,5-diamine is sourced from PubChem (CID 145371767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).