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

C22H23N3O5 — CID 25205745

IUPAC(3R)-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-/m1/s1
InChIKeyYIJFVTHTWPIZQI-CQSZACIVSA-N
MW409.44 g/mol
LogP3.12
Rot. Bonds5

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

(3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid (PubChem CID 25205745) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid
PubChem CID25205745
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(3R)-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-/m1/s1
InChIKeyYIJFVTHTWPIZQI-CQSZACIVSA-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

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

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Launch Full Analysis

Related Compounds

AX-9657
CID 25205741
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
2-(4-(3-(5-ethyl-7-methoxy-4-oxo-4H-benzo[d][1,3]oxazin-2-yl)pyridin-2-yl)piperazin-1-yl)acetic acid
CID 45268419
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 (3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid (CID 25205745) is (3R)-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 (3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-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 (3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
The InChIKey is YIJFVTHTWPIZQI-CQSZACIVSA-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-/m1/s1.
What are the key properties of (3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid?
(3R)-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 (3R)-1-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 25205745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).