4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

C26H30N4O2 — CID 10048342

IUPAC4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21
InChIInChI=1S/C26H30N4O2/c1-3-30-24-17-20(8-10-25(24)32-18-26(30)31)11-12-28-13-15-29(16-14-28)23-6-4-5-22-21(23)9-7-19(2)27-22/h4-10,17H,3,11-16,18H2,1-2H3
InChIKeyHFPMFXUJDFZECD-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.65
Rot. Bonds5

About 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (PubChem CID 10048342) has the molecular formula C26H30N4O2 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
PubChem CID10048342
Molecular FormulaC26H30N4O2
Molecular Weight430.55 g/mol
Exact Mass430.24
IUPAC Name4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one
SMILESCCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21
InChIInChI=1S/C26H30N4O2/c1-3-30-24-17-20(8-10-25(24)32-18-26(30)31)11-12-28-13-15-29(16-14-28)23-6-4-5-22-21(23)9-7-19(2)27-22/h4-10,17H,3,11-16,18H2,1-2H3
InChIKeyHFPMFXUJDFZECD-UHFFFAOYSA-N
XLogP3.65
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one (CID 10048342) is 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is CCN1C(=O)COc2ccc(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cc21.
What is the InChIKey of 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
The InChIKey is HFPMFXUJDFZECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O2/c1-3-30-24-17-20(8-10-25(24)32-18-26(30)31)11-12-28-13-15-29(16-14-28)23-6-4-5-22-21(23)9-7-19(2)27-22/h4-10,17H,3,11-16,18H2,1-2H3.
What are the key properties of 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one?
4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one has a molecular weight of 430.55 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 10048342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).