1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid

C15H13N3O3 — CID 106373085

IUPAC1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
SMILESCc1cnc(CNc2ncc(C(=O)O)c3ccccc23)o1
InChIInChI=1S/C15H13N3O3/c1-9-6-16-13(21-9)8-18-14-11-5-3-2-4-10(11)12(7-17-14)15(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyNJPBZVNXVRKTBK-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.84
Rot. Bonds4

About 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid

1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid (PubChem CID 106373085) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
PubChem CID106373085
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
SMILESCc1cnc(CNc2ncc(C(=O)O)c3ccccc23)o1
InChIInChI=1S/C15H13N3O3/c1-9-6-16-13(21-9)8-18-14-11-5-3-2-4-10(11)12(7-17-14)15(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20)
InChIKeyNJPBZVNXVRKTBK-UHFFFAOYSA-N
XLogP2.84
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-methyl-1,3-thiazol-2-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766779
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
CID 106766776
4-methyl-2-[(5-methyl-1,3-oxazol-2-yl)methylamino]pyridine-3-carboxylic acid
CID 106377654
1-[(1-methylpyrazol-4-yl)methylamino]isoquinoline-4-carboxylic acid
CID 106766904
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 106373032
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-phenylacetamide
CID 110660350
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
4-[(5-methyl-1,3-oxazol-2-yl)methylamino]naphthalene-1-carbothioamide
CID 106372530
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
5,6-dimethyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]pyridazine-4-carboxylic acid
CID 106377656
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-oxazole-4-carboxylic acid
CID 106373101

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
The IUPAC name of 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid (CID 106373085) is 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid is Cc1cnc(CNc2ncc(C(=O)O)c3ccccc23)o1.
What is the InChIKey of 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
The InChIKey is NJPBZVNXVRKTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9-6-16-13(21-9)8-18-14-11-5-3-2-4-10(11)12(7-17-14)15(19)20/h2-7H,8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid?
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid has a molecular weight of 283.29 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methyl-1,3-oxazol-2-yl)methylamino]isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106373085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).