2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C14H19N3O3 — CID 62274870

IUPAC2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESNCCCNC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C14H19N3O3/c15-7-3-8-16-14(20)17-9-6-10-4-1-2-5-11(10)12(17)13(18)19/h1-2,4-5,12H,3,6-9,15H2,(H,16,20)(H,18,19)
InChIKeyQTWVUWGFGXPYFA-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.73
Rot. Bonds4

About 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 62274870) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID62274870
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESNCCCNC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C14H19N3O3/c15-7-3-8-16-14(20)17-9-6-10-4-1-2-5-11(10)12(17)13(18)19/h1-2,4-5,12H,3,6-9,15H2,(H,16,20)(H,18,19)
InChIKeyQTWVUWGFGXPYFA-UHFFFAOYSA-N
XLogP0.73
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 62274870) is 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is NCCCNC(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is QTWVUWGFGXPYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-7-3-8-16-14(20)17-9-6-10-4-1-2-5-11(10)12(17)13(18)19/h1-2,4-5,12H,3,6-9,15H2,(H,16,20)(H,18,19).
What are the key properties of 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 0.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 62274870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).