2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid

C12H13N3O3 — CID 82569965

IUPAC2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid
SMILESCOc1ccc(N)c2c(NCC(=O)O)nccc12
InChIInChI=1S/C12H13N3O3/c1-18-9-3-2-8(13)11-7(9)4-5-14-12(11)15-6-10(16)17/h2-5H,6,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOHSZLTFWMGBVOV-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.32
Rot. Bonds4

About 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid

2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid (PubChem CID 82569965) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid
PubChem CID82569965
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid
SMILESCOc1ccc(N)c2c(NCC(=O)O)nccc12
InChIInChI=1S/C12H13N3O3/c1-18-9-3-2-8(13)11-7(9)4-5-14-12(11)15-6-10(16)17/h2-5H,6,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyOHSZLTFWMGBVOV-UHFFFAOYSA-N
XLogP1.32
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-[(4-Methoxy-naphthalen-1-ylamino)-methyl]-5-methyl-pyrido[2,3-d]pyrimidine-2,4-diamine
CID 462574
5-(difluoromethoxy)-N-propylisoquinolin-1-amine
CID 81880803
5-(difluoromethoxy)-N-ethylisoquinolin-1-amine
CID 81881451
1-N-(4-fluorophenyl)-5-methoxyisoquinoline-1,8-diamine
CID 97688267
1-N-[(4-fluorophenyl)methyl]-5-methoxyisoquinoline-1,8-diamine
CID 97688287
5-fluoro-1-N-(4-methoxyphenyl)isoquinoline-1,8-diamine
CID 97688318
5-fluoro-1-N-[(2-methoxyphenyl)methyl]isoquinoline-1,8-diamine
CID 97688364
1,1,1-Trifluoro-3-[(5-methoxyisoquinolin-1-yl)amino]propan-2-ol
CID 105647271
1,1-Difluoro-3-[(5-methoxyisoquinolin-1-yl)amino]propan-2-ol
CID 105647842
5-methoxy-N-(4,4,4-trifluorobutan-2-yl)isoquinolin-1-amine
CID 105940514
5-methoxy-N-(3,3,3-trifluoropropyl)isoquinolin-1-amine
CID 106538495
5-methoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]isoquinolin-1-amine
CID 106538614

Frequently Asked Questions

What is the IUPAC name of 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid?
The IUPAC name of 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid (CID 82569965) is 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid?
The canonical SMILES for 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid is COc1ccc(N)c2c(NCC(=O)O)nccc12.
What is the InChIKey of 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid?
The InChIKey is OHSZLTFWMGBVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-18-9-3-2-8(13)11-7(9)4-5-14-12(11)15-6-10(16)17/h2-5H,6,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid?
2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid has a molecular weight of 247.25 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-amino-5-methoxyisoquinolin-1-yl)amino]acetic acid is sourced from PubChem (CID 82569965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).