(E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide

C26H24N4O2 — CID 122185150

IUPAC(E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide
SMILESCc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)cc1
InChIInChI=1S/C26H24N4O2/c1-18-2-10-22(11-3-18)29-26-24-16-23(12-9-21(24)14-15-27-26)28-17-20-6-4-19(5-7-20)8-13-25(31)30-32/h2-16,28,32H,17H2,1H3,(H,27,29)(H,30,31)/b13-8+
InChIKeyKPLJHTZFLSOICT-MDWZMJQESA-N
MW424.50 g/mol
LogP5.42
Rot. Bonds7

About (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide (PubChem CID 122185150) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide
PubChem CID122185150
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name(E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide
SMILESCc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)cc1
InChIInChI=1S/C26H24N4O2/c1-18-2-10-22(11-3-18)29-26-24-16-23(12-9-21(24)14-15-27-26)28-17-20-6-4-19(5-7-20)8-13-25(31)30-32/h2-16,28,32H,17H2,1H3,(H,27,29)(H,30,31)/b13-8+
InChIKeyKPLJHTZFLSOICT-MDWZMJQESA-N
XLogP5.42
TPSA86.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide (CID 122185150) is (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide is Cc1ccc(Nc2nccc3ccc(NCc4ccc(/C=C/C(=O)NO)cc4)cc23)cc1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide?
The InChIKey is KPLJHTZFLSOICT-MDWZMJQESA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18-2-10-22(11-3-18)29-26-24-16-23(12-9-21(24)14-15-27-26)28-17-20-6-4-19(5-7-20)8-13-25(31)30-32/h2-16,28,32H,17H2,1H3,(H,27,29)(H,30,31)/b13-8+.
What are the key properties of (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide has a molecular weight of 424.50 g/mol, XLogP of 5.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 122185150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).