3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile

C23H25N5O3 — CID 45268358

IUPAC3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCC#N)CC3)oc(=O)c12
InChIInChI=1S/C23H25N5O3/c1-3-16-14-17(30-2)15-19-20(16)23(29)31-22(26-19)18-6-4-8-25-21(18)28-12-10-27(11-13-28)9-5-7-24/h4,6,8,14-15H,3,5,9-13H2,1-2H3
InChIKeyGRLHORUCGJUPEE-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.86
Rot. Bonds6

About 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile

3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile (PubChem CID 45268358) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile
PubChem CID45268358
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCC#N)CC3)oc(=O)c12
InChIInChI=1S/C23H25N5O3/c1-3-16-14-17(30-2)15-19-20(16)23(29)31-22(26-19)18-6-4-8-25-21(18)28-12-10-27(11-13-28)9-5-7-24/h4,6,8,14-15H,3,5,9-13H2,1-2H3
InChIKeyGRLHORUCGJUPEE-UHFFFAOYSA-N
XLogP2.86
TPSA95.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile (CID 45268358) is 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile is CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCC#N)CC3)oc(=O)c12.
What is the InChIKey of 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
The InChIKey is GRLHORUCGJUPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-3-16-14-17(30-2)15-19-20(16)23(29)31-22(26-19)18-6-4-8-25-21(18)28-12-10-27(11-13-28)9-5-7-24/h4,6,8,14-15H,3,5,9-13H2,1-2H3.
What are the key properties of 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile?
3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile has a molecular weight of 419.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 45268358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).