7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C14H15N3O4 — CID 170350197

IUPAC7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C1CCN(c2ccc3c(c2)CN(C(=O)O)CC3)C(=O)N1
InChIInChI=1S/C14H15N3O4/c18-12-4-6-17(13(19)15-12)11-2-1-9-3-5-16(14(20)21)8-10(9)7-11/h1-2,7H,3-6,8H2,(H,20,21)(H,15,18,19)
InChIKeyPTADOSZFLBBORT-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.17
Rot. Bonds1

About 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 170350197) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID170350197
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESO=C1CCN(c2ccc3c(c2)CN(C(=O)O)CC3)C(=O)N1
InChIInChI=1S/C14H15N3O4/c18-12-4-6-17(13(19)15-12)11-2-1-9-3-5-16(14(20)21)8-10(9)7-11/h1-2,7H,3-6,8H2,(H,20,21)(H,15,18,19)
InChIKeyPTADOSZFLBBORT-UHFFFAOYSA-N
XLogP1.17
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 170350197) is 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is O=C1CCN(c2ccc3c(c2)CN(C(=O)O)CC3)C(=O)N1.
What is the InChIKey of 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is PTADOSZFLBBORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-12-4-6-17(13(19)15-12)11-2-1-9-3-5-16(14(20)21)8-10(9)7-11/h1-2,7H,3-6,8H2,(H,20,21)(H,15,18,19).
What are the key properties of 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dioxo-1,3-diazinan-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 170350197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).