5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C18H18N4O5 — CID 70722228

IUPAC5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2nc[nH]c2CCN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H18N4O5/c23-14(22-7-5-11-16(20-10-19-11)17(22)18(25)26)6-8-21-12-3-1-2-4-13(12)27-9-15(21)24/h1-4,10,17H,5-9H2,(H,19,20)(H,25,26)
InChIKeyKZFHAGNUGIPXPC-UHFFFAOYSA-N
MW370.37 g/mol
LogP0.74
Rot. Bonds4

About 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 70722228) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID70722228
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2nc[nH]c2CCN1C(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C18H18N4O5/c23-14(22-7-5-11-16(20-10-19-11)17(22)18(25)26)6-8-21-12-3-1-2-4-13(12)27-9-15(21)24/h1-4,10,17H,5-9H2,(H,19,20)(H,25,26)
InChIKeyKZFHAGNUGIPXPC-UHFFFAOYSA-N
XLogP0.74
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 119212536
(3R)-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132495
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-[3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 51239658
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120877849
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
(4R)-5-[2-(1-methylindol-3-yl)sulfanylacetyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 97438372
4-[3-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 126780631
4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 120802372
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-[3-oxo-3-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 51938535

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 70722228) is 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is O=C(O)C1c2nc[nH]c2CCN1C(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is KZFHAGNUGIPXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5/c23-14(22-7-5-11-16(20-10-19-11)17(22)18(25)26)6-8-21-12-3-1-2-4-13(12)27-9-15(21)24/h1-4,10,17H,5-9H2,(H,19,20)(H,25,26).
What are the key properties of 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 70722228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).