3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C20H28N2O6 — CID 87189105

IUPAC3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCC(OC)C1Cc2cc(C(=O)NOC3CCCCO3)ccc2CN1C(=O)O
InChIInChI=1S/C20H28N2O6/c1-3-17(26-2)16-11-15-10-13(7-8-14(15)12-22(16)20(24)25)19(23)21-28-18-6-4-5-9-27-18/h7-8,10,16-18H,3-6,9,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyOQYVSGCNQOFSSK-UHFFFAOYSA-N
MW392.45 g/mol
LogP2.70
Rot. Bonds6

About 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 87189105) has the molecular formula C20H28N2O6 and a molecular weight of 392.45 g/mol. Its IUPAC name is 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID87189105
Molecular FormulaC20H28N2O6
Molecular Weight392.45 g/mol
Exact Mass392.19
IUPAC Name3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCC(OC)C1Cc2cc(C(=O)NOC3CCCCO3)ccc2CN1C(=O)O
InChIInChI=1S/C20H28N2O6/c1-3-17(26-2)16-11-15-10-13(7-8-14(15)12-22(16)20(24)25)19(23)21-28-18-6-4-5-9-27-18/h7-8,10,16-18H,3-6,9,11-12H2,1-2H3,(H,21,23)(H,24,25)
InChIKeyOQYVSGCNQOFSSK-UHFFFAOYSA-N
XLogP2.70
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 87189105) is 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCC(OC)C1Cc2cc(C(=O)NOC3CCCCO3)ccc2CN1C(=O)O.
What is the InChIKey of 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is OQYVSGCNQOFSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6/c1-3-17(26-2)16-11-15-10-13(7-8-14(15)12-22(16)20(24)25)19(23)21-28-18-6-4-5-9-27-18/h7-8,10,16-18H,3-6,9,11-12H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 392.45 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxypropyl)-6-(oxan-2-yloxycarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 87189105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).