3-amino-4-(isoquinolin-5-ylamino)benzoic acid

C16H13N3O2 — CID 60989394

IUPAC3-amino-4-(isoquinolin-5-ylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cccc2cnccc12
InChIInChI=1S/C16H13N3O2/c17-13-8-10(16(20)21)4-5-15(13)19-14-3-1-2-11-9-18-7-6-12(11)14/h1-9,19H,17H2,(H,20,21)
InChIKeyVHZFNFNCMMCOST-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.26
Rot. Bonds3

About 3-amino-4-(isoquinolin-5-ylamino)benzoic acid

3-amino-4-(isoquinolin-5-ylamino)benzoic acid (PubChem CID 60989394) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-amino-4-(isoquinolin-5-ylamino)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(isoquinolin-5-ylamino)benzoic acid
PubChem CID60989394
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-amino-4-(isoquinolin-5-ylamino)benzoic acid
SMILESNc1cc(C(=O)O)ccc1Nc1cccc2cnccc12
InChIInChI=1S/C16H13N3O2/c17-13-8-10(16(20)21)4-5-15(13)19-14-3-1-2-11-9-18-7-6-12(11)14/h1-9,19H,17H2,(H,20,21)
InChIKeyVHZFNFNCMMCOST-UHFFFAOYSA-N
XLogP3.26
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(isoquinolin-5-ylamino)benzoic acid
CID 62232370
5-chloro-2-(isoquinolin-5-ylamino)benzoic acid
CID 63537323
2-(isoquinolin-5-ylamino)-4-phenylbenzoic acid
CID 68958440
4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
CID 66111882
4-amino-3-fluoro-N-isoquinolin-5-ylbenzamide
CID 62677576
6-(isoquinolin-5-ylamino)pyrazine-2-carboxylic acid
CID 66458597
4-amino-3-(isoquinolin-5-ylamino)benzonitrile
CID 104711588
butanedioic acid;isoquinolin-5-amine
CID 158729130
2-(isoquinolin-5-ylamino)propanoic acid
CID 66172493
3-chloro-6-(isoquinolin-5-ylamino)pyridine-2-carboxylic acid
CID 43808588
2-amino-N-isoquinolin-5-yl-2-methylpropanamide
CID 61264999
5-isoquinolin-5-ylpyridine-3-carboxylic acid
CID 56828979

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(isoquinolin-5-ylamino)benzoic acid?
The IUPAC name of 3-amino-4-(isoquinolin-5-ylamino)benzoic acid (CID 60989394) is 3-amino-4-(isoquinolin-5-ylamino)benzoic acid.
What is the SMILES notation for 3-amino-4-(isoquinolin-5-ylamino)benzoic acid?
The canonical SMILES for 3-amino-4-(isoquinolin-5-ylamino)benzoic acid is Nc1cc(C(=O)O)ccc1Nc1cccc2cnccc12.
What is the InChIKey of 3-amino-4-(isoquinolin-5-ylamino)benzoic acid?
The InChIKey is VHZFNFNCMMCOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-13-8-10(16(20)21)4-5-15(13)19-14-3-1-2-11-9-18-7-6-12(11)14/h1-9,19H,17H2,(H,20,21).
What are the key properties of 3-amino-4-(isoquinolin-5-ylamino)benzoic acid?
3-amino-4-(isoquinolin-5-ylamino)benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(isoquinolin-5-ylamino)benzoic acid is sourced from PubChem (CID 60989394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).