(NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine

C25H24N4O2 — CID 171471461

IUPAC(NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIInChI=1S/C25H24N4O2/c1-28-9-11-29(12-10-28)22-7-5-19(6-8-22)21-14-24-25(26-16-21)23(17-31-24)20-4-2-3-18(13-20)15-27-30/h2-8,13-17,30H,9-12H2,1H3/b27-15+
InChIKeyREIQMCUFXUGRAE-JFLMPSFJSA-N
MW412.49 g/mol
LogP4.72
Rot. Bonds4

About (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine

(NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine (PubChem CID 171471461) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine
PubChem CID171471461
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine
SMILESCN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1
InChIInChI=1S/C25H24N4O2/c1-28-9-11-29(12-10-28)22-7-5-19(6-8-22)21-14-24-25(26-16-21)23(17-31-24)20-4-2-3-18(13-20)15-27-30/h2-8,13-17,30H,9-12H2,1H3/b27-15+
InChIKeyREIQMCUFXUGRAE-JFLMPSFJSA-N
XLogP4.72
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine (CID 171471461) is (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine is CN1CCN(c2ccc(-c3cnc4c(-c5cccc(/C=N/O)c5)coc4c3)cc2)CC1.
What is the InChIKey of (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine?
The InChIKey is REIQMCUFXUGRAE-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-28-9-11-29(12-10-28)22-7-5-19(6-8-22)21-14-24-25(26-16-21)23(17-31-24)20-4-2-3-18(13-20)15-27-30/h2-8,13-17,30H,9-12H2,1H3/b27-15+.
What are the key properties of (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine?
(NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine has a molecular weight of 412.49 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methylidene]hydroxylamine is sourced from PubChem (CID 171471461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).