1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid

C13H13N3O4 — CID 106767433

IUPAC1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
SMILESNC(=O)OCCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C13H13N3O4/c14-13(19)20-6-5-15-11-9-4-2-1-3-8(9)10(7-16-11)12(17)18/h1-4,7H,5-6H2,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyMRBIQTKMOJMFKK-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.44
Rot. Bonds5

About 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid

1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid (PubChem CID 106767433) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
PubChem CID106767433
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid
SMILESNC(=O)OCCNc1ncc(C(=O)O)c2ccccc12
InChIInChI=1S/C13H13N3O4/c14-13(19)20-6-5-15-11-9-4-2-1-3-8(9)10(7-16-11)12(17)18/h1-4,7H,5-6H2,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyMRBIQTKMOJMFKK-UHFFFAOYSA-N
XLogP1.44
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[methyl(propan-2-yl)amino]ethylamino]isoquinoline-4-carboxylic acid
CID 106766971
1-(cyclopropylmethylamino)isoquinoline-4-carboxylic acid
CID 106766488
1-[3-(dimethylamino)propylamino]isoquinoline-4-carboxylic acid
CID 106766513
methyl 1-(2-methoxyethylamino)isoquinoline-4-carboxylate
CID 22581201
1-(hydroxyamino)isoquinoline-4-carboxylic acid
CID 106767395
1-[(5-hydroxy-4-methylpentyl)amino]isoquinoline-4-carboxylic acid
CID 106161917
1-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]isoquinoline-4-carboxylic acid
CID 106766900
1-(2-thiophen-3-ylethylamino)isoquinoline-4-carboxylic acid
CID 106766757
1-[2-(1,3-thiazol-4-yl)ethylamino]isoquinoline-4-carboxylic acid
CID 106767085
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
1-(1,3-thiazol-2-ylmethylamino)isoquinoline-4-carboxylic acid
CID 106766776
2-(thieno[2,3-d]pyrimidin-4-ylamino)ethyl carbamate
CID 83204037

Frequently Asked Questions

What is the IUPAC name of 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid (CID 106767433) is 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid is NC(=O)OCCNc1ncc(C(=O)O)c2ccccc12.
What is the InChIKey of 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid?
The InChIKey is MRBIQTKMOJMFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-13(19)20-6-5-15-11-9-4-2-1-3-8(9)10(7-16-11)12(17)18/h1-4,7H,5-6H2,(H2,14,19)(H,15,16)(H,17,18).
What are the key properties of 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid?
1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamoyloxyethylamino)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106767433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).