(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H13N3O4 — CID 28790907

IUPAC(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C14H13N3O4/c18-12(10-6-15-14(21)16-10)17-7-9-4-2-1-3-8(9)5-11(17)13(19)20/h1-4,6,11H,5,7H2,(H,19,20)(H2,15,16,21)/t11-/m0/s1
InChIKeyGSNQNWQGIFSHSL-NSHDSACASA-N
MW287.27 g/mol
LogP0.35
Rot. Bonds2

About (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 28790907) has the molecular formula C14H13N3O4 and a molecular weight of 287.27 g/mol. Its IUPAC name is (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID28790907
Molecular FormulaC14H13N3O4
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC Name(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1c[nH]c(=O)[nH]1
InChIInChI=1S/C14H13N3O4/c18-12(10-6-15-14(21)16-10)17-7-9-4-2-1-3-8(9)5-11(17)13(19)20/h1-4,6,11H,5,7H2,(H,19,20)(H2,15,16,21)/t11-/m0/s1
InChIKeyGSNQNWQGIFSHSL-NSHDSACASA-N
XLogP0.35
TPSA106.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(2R)-1-(2-oxo-1,3-dihydroimidazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28789702
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(3R)-2-(1-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103116430
2-(6-methylpyridine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16793577
2-(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195952
(3R)-2-[4-(1H-pyrrole-3-carbonyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124702328
(3S)-2-(5-methyl-1,2-oxazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28779024
2-(1-methyl-6-oxopyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195619
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-(5-methylfuran-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43209932

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 28790907) is (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1c[nH]c(=O)[nH]1.
What is the InChIKey of (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is GSNQNWQGIFSHSL-NSHDSACASA-N. The full InChI is InChI=1S/C14H13N3O4/c18-12(10-6-15-14(21)16-10)17-7-9-4-2-1-3-8(9)5-11(17)13(19)20/h1-4,6,11H,5,7H2,(H,19,20)(H2,15,16,21)/t11-/m0/s1.
What are the key properties of (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 0.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 28790907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).