(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C23H22N6O3 — CID 135630440

IUPAC(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H22N6O3/c1-2-27-9-11-28(12-10-27)21-8-7-18(29(31)32)14-16(21)13-17(15-24)22-25-20-6-4-3-5-19(20)23(30)26-22/h3-8,13-14H,2,9-12H2,1H3,(H,25,26,30)/b17-13+
InChIKeyCFIOXJWVNRYZKQ-GHRIWEEISA-N
MW430.47 g/mol
LogP3.04
Rot. Bonds5

About (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135630440) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135630440
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESCCN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C23H22N6O3/c1-2-27-9-11-28(12-10-27)21-8-7-18(29(31)32)14-16(21)13-17(15-24)22-25-20-6-4-3-5-19(20)23(30)26-22/h3-8,13-14H,2,9-12H2,1H3,(H,25,26,30)/b17-13+
InChIKeyCFIOXJWVNRYZKQ-GHRIWEEISA-N
XLogP3.04
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135630440) is (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is CCN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(\C#N)c2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is CFIOXJWVNRYZKQ-GHRIWEEISA-N. The full InChI is InChI=1S/C23H22N6O3/c1-2-27-9-11-28(12-10-27)21-8-7-18(29(31)32)14-16(21)13-17(15-24)22-25-20-6-4-3-5-19(20)23(30)26-22/h3-8,13-14H,2,9-12H2,1H3,(H,25,26,30)/b17-13+.
What are the key properties of (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
(E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 430.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-ethylpiperazin-1-yl)-5-nitrophenyl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135630440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).