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

C22H23N3O5 — CID 45269268

IUPAC(3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCC[C@H](C(=O)O)C3)oc(=O)c12
InChIInChI=1S/C22H23N3O5/c1-3-13-10-15(29-2)11-17-18(13)22(28)30-20(24-17)16-7-4-8-23-19(16)25-9-5-6-14(12-25)21(26)27/h4,7-8,10-11,14H,3,5-6,9,12H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyYIJFVTHTWPIZQI-AWEZNQCLSA-N
MW409.44 g/mol
LogP3.12
Rot. Bonds5

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

(3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 45269268) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID45269268
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid
SMILESCCc1cc(OC)cc2nc(-c3cccnc3N3CCC[C@H](C(=O)O)C3)oc(=O)c12
InChIInChI=1S/C22H23N3O5/c1-3-13-10-15(29-2)11-17-18(13)22(28)30-20(24-17)16-7-4-8-23-19(16)25-9-5-6-14(12-25)21(26)27/h4,7-8,10-11,14H,3,5-6,9,12H2,1-2H3,(H,26,27)/t14-/m0/s1
InChIKeyYIJFVTHTWPIZQI-AWEZNQCLSA-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 (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid (CID 45269268) is (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid is CCc1cc(OC)cc2nc(-c3cccnc3N3CCC[C@H](C(=O)O)C3)oc(=O)c12.
What is the InChIKey of (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is YIJFVTHTWPIZQI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-13-10-15(29-2)11-17-18(13)22(28)30-20(24-17)16-7-4-8-23-19(16)25-9-5-6-14(12-25)21(26)27/h4,7-8,10-11,14H,3,5-6,9,12H2,1-2H3,(H,26,27)/t14-/m0/s1.
What are the key properties of (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
(3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-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 (3S)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 45269268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).