6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid

C23H25NO5 — CID 163392650

IUPAC6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(CCCOC(=O)N3CCc4ccccc4C3)ccc2O1
InChIInChI=1S/C23H25NO5/c25-22(26)21-10-8-18-14-16(7-9-20(18)29-21)4-3-13-28-23(27)24-12-11-17-5-1-2-6-19(17)15-24/h1-2,5-7,9,14,21H,3-4,8,10-13,15H2,(H,25,26)
InChIKeyTWKATHHWESKHLO-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.59
Rot. Bonds5

About 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid

6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 163392650) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID163392650
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(CCCOC(=O)N3CCc4ccccc4C3)ccc2O1
InChIInChI=1S/C23H25NO5/c25-22(26)21-10-8-18-14-16(7-9-20(18)29-21)4-3-13-28-23(27)24-12-11-17-5-1-2-6-19(17)15-24/h1-2,5-7,9,14,21H,3-4,8,10-13,15H2,(H,25,26)
InChIKeyTWKATHHWESKHLO-UHFFFAOYSA-N
XLogP3.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 163392650) is 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid is O=C(O)C1CCc2cc(CCCOC(=O)N3CCc4ccccc4C3)ccc2O1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is TWKATHHWESKHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c25-22(26)21-10-8-18-14-16(7-9-20(18)29-21)4-3-13-28-23(27)24-12-11-17-5-1-2-6-19(17)15-24/h1-2,5-7,9,14,21H,3-4,8,10-13,15H2,(H,25,26).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 395.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 163392650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).