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

C22H24N4O5 — CID 45268419

IUPAC2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C22H24N4O5/c1-3-14-11-15(30-2)12-17-19(14)22(29)31-21(24-17)16-5-4-6-23-20(16)26-9-7-25(8-10-26)13-18(27)28/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,27,28)
InChIKeyHMYNOKASGANDBO-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.03
Rot. Bonds6

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

2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid (PubChem CID 45268419) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid
PubChem CID45268419
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C22H24N4O5/c1-3-14-11-15(30-2)12-17-19(14)22(29)31-21(24-17)16-5-4-6-23-20(16)26-9-7-25(8-10-26)13-18(27)28/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,27,28)
InChIKeyHMYNOKASGANDBO-UHFFFAOYSA-N
XLogP2.03
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

AX-9657
CID 25205741
(R)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 25205745
5-ethyl-7-methoxy-2-(2-(4-(2-methoxyethyl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 44627268
5-ethyl-7-methoxy-2-(2-(4-(2-morpholinoethyl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45267494
5-cyclobutyl-7-methoxy-2-(2-(4-(1-methylpiperidin-4-yl)piperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45267536
3-(4-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperazin-1-yl)propanenitrile
CID 45268358
1-(3-(5-cyclopropyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-4-carboxylic acid
CID 45268410
5-isopropyl-7-methoxy-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45269260
(S)-1-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperidine-3-carboxylic acid
CID 45269268
2-(2-(4-(cyclopropylmethyl)piperazin-1-yl)pyridin-3-yl)-5-ethyl-7-methoxy-4H-benzo[d][1,3]oxazin-4-one
CID 45269270
5-cyclopropyl-7-methoxy-2-(2-(4-methylpiperazin-1-yl)pyridin-3-yl)-4H-benzo[d][1,3]oxazin-4-one
CID 45270109
2-(2-(4-butylpiperazin-1-yl)pyridin-3-yl)-5-ethyl-7-methoxy-4H-benzo[d][1,3]oxazin-4-one
CID 45270119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid (CID 45268419) is 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid is CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CC(=O)O)CC3)oc(=O)c12.
What is the InChIKey of 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid?
The InChIKey is HMYNOKASGANDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-14-11-15(30-2)12-17-19(14)22(29)31-21(24-17)16-5-4-6-23-20(16)26-9-7-25(8-10-26)13-18(27)28/h4-6,11-12H,3,7-10,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid?
2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid has a molecular weight of 424.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 45268419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).