(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide

C26H28N6O2 — CID 25254330

IUPAC(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide
SMILESN#CCC(=O)N1CCN(CCCN(C(=O)/C=C/c2n[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C26H28N6O2/c27-14-13-25(33)31-19-17-30(18-20-31)15-6-16-32(21-7-2-1-3-8-21)26(34)12-11-24-22-9-4-5-10-23(22)28-29-24/h1-5,7-12H,6,13,15-20H2,(H,28,29)/b12-11+
InChIKeyOVRLRDXLJXFRTE-VAWYXSNFSA-N
MW456.55 g/mol
LogP3.06
Rot. Bonds8

About (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide

(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide (PubChem CID 25254330) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide
PubChem CID25254330
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide
SMILESN#CCC(=O)N1CCN(CCCN(C(=O)/C=C/c2n[nH]c3ccccc23)c2ccccc2)CC1
InChIInChI=1S/C26H28N6O2/c27-14-13-25(33)31-19-17-30(18-20-31)15-6-16-32(21-7-2-1-3-8-21)26(34)12-11-24-22-9-4-5-10-23(22)28-29-24/h1-5,7-12H,6,13,15-20H2,(H,28,29)/b12-11+
InChIKeyOVRLRDXLJXFRTE-VAWYXSNFSA-N
XLogP3.06
TPSA96.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide (CID 25254330) is (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide is N#CCC(=O)N1CCN(CCCN(C(=O)/C=C/c2n[nH]c3ccccc23)c2ccccc2)CC1.
What is the InChIKey of (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide?
The InChIKey is OVRLRDXLJXFRTE-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H28N6O2/c27-14-13-25(33)31-19-17-30(18-20-31)15-6-16-32(21-7-2-1-3-8-21)26(34)12-11-24-22-9-4-5-10-23(22)28-29-24/h1-5,7-12H,6,13,15-20H2,(H,28,29)/b12-11+.
What are the key properties of (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide?
(E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[4-(2-cyanoacetyl)piperazin-1-yl]propyl]-3-(1H-indazol-3-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 25254330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).