N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide

C24H26N6O2 — CID 135491470

IUPACN-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccccn3)CC2)c1O
InChIInChI=1S/C24H26N6O2/c1-18(27-28-24(32)19-8-11-25-12-9-19)21-6-4-5-20(23(21)31)17-29-13-15-30(16-14-29)22-7-2-3-10-26-22/h2-12,31H,13-17H2,1H3,(H,28,32)/b27-18+
InChIKeyXWFICURVCLTXKW-OVVQPSECSA-N
MW430.51 g/mol
LogP2.66
Rot. Bonds6

About N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide

N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide (PubChem CID 135491470) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide
PubChem CID135491470
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC NameN-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide
SMILESC/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccccn3)CC2)c1O
InChIInChI=1S/C24H26N6O2/c1-18(27-28-24(32)19-8-11-25-12-9-19)21-6-4-5-20(23(21)31)17-29-13-15-30(16-14-29)22-7-2-3-10-26-22/h2-12,31H,13-17H2,1H3,(H,28,32)/b27-18+
InChIKeyXWFICURVCLTXKW-OVVQPSECSA-N
XLogP2.66
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide (CID 135491470) is N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide is C/C(=N\NC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccccn3)CC2)c1O.
What is the InChIKey of N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide?
The InChIKey is XWFICURVCLTXKW-OVVQPSECSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-18(27-28-24(32)19-8-11-25-12-9-19)21-6-4-5-20(23(21)31)17-29-13-15-30(16-14-29)22-7-2-3-10-26-22/h2-12,31H,13-17H2,1H3,(H,28,32)/b27-18+.
What are the key properties of N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide?
N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide has a molecular weight of 430.51 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[2-hydroxy-3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]ethylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 135491470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).