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

C22H23N3O5 — CID 45272646

IUPAC1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C22H23N3O5/c1-3-13-11-15(29-2)12-17-18(13)22(28)30-20(24-17)16-5-4-8-23-19(16)25-9-6-14(7-10-25)21(26)27/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3,(H,26,27)
InChIKeyUJBCRHUPIVHIMI-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.12
Rot. Bonds5

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

1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 45272646) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID45272646
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C22H23N3O5/c1-3-13-11-15(29-2)12-17-18(13)22(28)30-20(24-17)16-5-4-8-23-19(16)25-9-6-14(7-10-25)21(26)27/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3,(H,26,27)
InChIKeyUJBCRHUPIVHIMI-UHFFFAOYSA-N
XLogP3.12
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 45272646) is 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is CCc1cc(OC)cc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12.
What is the InChIKey of 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is UJBCRHUPIVHIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-13-11-15(29-2)12-17-18(13)22(28)30-20(24-17)16-5-4-8-23-19(16)25-9-6-14(7-10-25)21(26)27/h4-5,8,11-12,14H,3,6-7,9-10H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45272646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).