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

C21H21N3O4 — CID 45267519

IUPAC1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCc1cccc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C21H21N3O4/c1-2-13-5-3-7-16-17(13)21(27)28-19(23-16)15-6-4-10-22-18(15)24-11-8-14(9-12-24)20(25)26/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,25,26)
InChIKeyQFDBVLBYGMSMEU-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.11
Rot. Bonds4

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

1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 45267519) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
PubChem CID45267519
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid
SMILESCCc1cccc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12
InChIInChI=1S/C21H21N3O4/c1-2-13-5-3-7-16-17(13)21(27)28-19(23-16)15-6-4-10-22-18(15)24-11-8-14(9-12-24)20(25)26/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,25,26)
InChIKeyQFDBVLBYGMSMEU-UHFFFAOYSA-N
XLogP3.11
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-3,1-benzoxazin-4-one
CID 59756081
5-ethyl-2-[2-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-pyridinyl]-3,1-benzoxazin-4-one
CID 59756068
2-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
CID 25000721
2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-one
CID 25205741
2-[2-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]-5-methyl-3,1-benzoxazin-4-one
CID 25000367
5-ethyl-7-methoxy-2-[2-(4-pyridin-3-ylpiperazin-1-yl)-3-pyridinyl]-3,1-benzoxazin-4-one
CID 59756055
3-[4-[3-(5-ethyl-7-methoxy-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperazin-1-yl]propanenitrile
CID 45268358
ethyl 1-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]piperidine-4-carboxylate
CID 53012010
5-ethyl-2-[2-[4-(3-isocyanopropyl)piperazin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
CID 59756067
8-[(dimethylamino)methyl]-5-ethyl-7-methoxy-2-(2-pyrrolidin-1-yl-3-pyridinyl)-3,1-benzoxazin-4-one
CID 143649091
5-cyclobutyl-2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-pyridinyl]-7-methoxy-3,1-benzoxazin-4-one
CID 59756077
3-ethyl-2-(4-fluoropiperidin-1-yl)pyridine
CID 90352576

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid (CID 45267519) is 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is CCc1cccc2nc(-c3cccnc3N3CCC(C(=O)O)CC3)oc(=O)c12.
What is the InChIKey of 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
The InChIKey is QFDBVLBYGMSMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-13-5-3-7-16-17(13)21(27)28-19(23-16)15-6-4-10-22-18(15)24-11-8-14(9-12-24)20(25)26/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,25,26).
What are the key properties of 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid?
1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-ethyl-4-oxo-3,1-benzoxazin-2-yl)-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45267519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).