(E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride

C26H30Cl2N6O2 — CID 174770600

IUPAC(E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc2nc(NCCN3CCCCC3)c3nn(-c4ccccc4)cc3c2c1)NO
InChIInChI=1S/C26H28N6O2.2ClH/c33-24(30-34)12-10-19-9-11-23-21(17-19)22-18-32(20-7-3-1-4-8-20)29-25(22)26(28-23)27-13-16-31-14-5-2-6-15-31;;/h1,3-4,7-12,17-18,34H,2,5-6,13-16H2,(H,27,28)(H,30,33);2*1H/b12-10+;;
InChIKeyLGSHQVTUVPVNBA-PFNYCKIMSA-N
MW529.47 g/mol
LogP4.83
Rot. Bonds7

About (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride

(E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride (PubChem CID 174770600) has the molecular formula C26H30Cl2N6O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride
PubChem CID174770600
Molecular FormulaC26H30Cl2N6O2
Molecular Weight529.47 g/mol
Exact Mass528.18
IUPAC Name(E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride
SMILESCl.Cl.O=C(/C=C/c1ccc2nc(NCCN3CCCCC3)c3nn(-c4ccccc4)cc3c2c1)NO
InChIInChI=1S/C26H28N6O2.2ClH/c33-24(30-34)12-10-19-9-11-23-21(17-19)22-18-32(20-7-3-1-4-8-20)29-25(22)26(28-23)27-13-16-31-14-5-2-6-15-31;;/h1,3-4,7-12,17-18,34H,2,5-6,13-16H2,(H,27,28)(H,30,33);2*1H/b12-10+;;
InChIKeyLGSHQVTUVPVNBA-PFNYCKIMSA-N
XLogP4.83
TPSA95.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.47
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride?
The IUPAC name of (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride (CID 174770600) is (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride.
What is the SMILES notation for (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride?
The canonical SMILES for (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride is Cl.Cl.O=C(/C=C/c1ccc2nc(NCCN3CCCCC3)c3nn(-c4ccccc4)cc3c2c1)NO.
What is the InChIKey of (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride?
The InChIKey is LGSHQVTUVPVNBA-PFNYCKIMSA-N. The full InChI is InChI=1S/C26H28N6O2.2ClH/c33-24(30-34)12-10-19-9-11-23-21(17-19)22-18-32(20-7-3-1-4-8-20)29-25(22)26(28-23)27-13-16-31-14-5-2-6-15-31;;/h1,3-4,7-12,17-18,34H,2,5-6,13-16H2,(H,27,28)(H,30,33);2*1H/b12-10+;;.
What are the key properties of (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride?
(E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride has a molecular weight of 529.47 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[2-phenyl-4-(2-piperidin-1-ylethylamino)pyrazolo[3,4-c]quinolin-8-yl]prop-2-enamide;dihydrochloride is sourced from PubChem (CID 174770600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).