2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H17N3O5 — CID 77088272

IUPAC2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c21-14-5-7-19(17(25)18-14)8-6-15(22)20-10-12-4-2-1-3-11(12)9-13(20)16(23)24/h1-5,7,13H,6,8-10H2,(H,23,24)(H,18,21,25)
InChIKeyLVLISKTZZGKPJV-UHFFFAOYSA-N
MW343.34 g/mol
LogP-0.04
Rot. Bonds4

About 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 77088272) has the molecular formula C17H17N3O5 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID77088272
Molecular FormulaC17H17N3O5
Molecular Weight343.34 g/mol
Exact Mass343.12
IUPAC Name2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)CCn1ccc(=O)[nH]c1=O
InChIInChI=1S/C17H17N3O5/c21-14-5-7-19(17(25)18-14)8-6-15(22)20-10-12-4-2-1-3-11(12)9-13(20)16(23)24/h1-5,7,13H,6,8-10H2,(H,23,24)(H,18,21,25)
InChIKeyLVLISKTZZGKPJV-UHFFFAOYSA-N
XLogP-0.04
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 77088272) is 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)CCn1ccc(=O)[nH]c1=O.
What is the InChIKey of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is LVLISKTZZGKPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5/c21-14-5-7-19(17(25)18-14)8-6-15(22)20-10-12-4-2-1-3-11(12)9-13(20)16(23)24/h1-5,7,13H,6,8-10H2,(H,23,24)(H,18,21,25).
What are the key properties of 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 343.34 g/mol, XLogP of -0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 77088272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).