(E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one

C22H25N5O2 — CID 91890483

IUPAC(E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nccn4nc5c(c34)CCCC5)CC2)o1
InChIInChI=1S/C22H25N5O2/c1-16-6-7-17(29-16)8-9-20(28)25-12-14-26(15-13-25)22-21-18-4-2-3-5-19(18)24-27(21)11-10-23-22/h6-11H,2-5,12-15H2,1H3/b9-8+
InChIKeyQZODGRBFEGLJIQ-CMDGGOBGSA-N
MW391.48 g/mol
LogP2.87
Rot. Bonds3

About (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 91890483) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID91890483
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name(E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2CCN(c3nccn4nc5c(c34)CCCC5)CC2)o1
InChIInChI=1S/C22H25N5O2/c1-16-6-7-17(29-16)8-9-20(28)25-12-14-26(15-13-25)22-21-18-4-2-3-5-19(18)24-27(21)11-10-23-22/h6-11H,2-5,12-15H2,1H3/b9-8+
InChIKeyQZODGRBFEGLJIQ-CMDGGOBGSA-N
XLogP2.87
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one (CID 91890483) is (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2CCN(c3nccn4nc5c(c34)CCCC5)CC2)o1.
What is the InChIKey of (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QZODGRBFEGLJIQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16-6-7-17(29-16)8-9-20(28)25-12-14-26(15-13-25)22-21-18-4-2-3-5-19(18)24-27(21)11-10-23-22/h6-11H,2-5,12-15H2,1H3/b9-8+.
What are the key properties of (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 391.48 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylfuran-2-yl)-1-[4-(7,8,9,10-tetrahydropyrazino[1,2-b]indazol-1-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91890483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).