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

C15H20N2O4 — CID 65260999

IUPAC2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOCCCNC(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-21-8-4-7-16-15(20)17-9-11-5-2-3-6-12(11)13(10-17)14(18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyFSECSAIBFRFXTD-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.42
Rot. Bonds5

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

2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260999) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260999
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOCCCNC(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C15H20N2O4/c1-21-8-4-7-16-15(20)17-9-11-5-2-3-6-12(11)13(10-17)14(18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,20)(H,18,19)
InChIKeyFSECSAIBFRFXTD-UHFFFAOYSA-N
XLogP1.42
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.42
H-Bond Donors ≤ 52
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-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260999) is 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is COCCCNC(=O)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is FSECSAIBFRFXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-21-8-4-7-16-15(20)17-9-11-5-2-3-6-12(11)13(10-17)14(18)19/h2-3,5-6,13H,4,7-10H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 292.34 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).