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

C23H21NO5 — CID 163392665

IUPAC6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(C#CCOC(=O)N3CCc4ccccc4C3)ccc2O1
InChIInChI=1S/C23H21NO5/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,8,10-13,15H2,(H,25,26)
InChIKeyQSCSQTPXBGJRDK-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.01
Rot. Bonds2

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

6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 163392665) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID163392665
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESO=C(O)C1CCc2cc(C#CCOC(=O)N3CCc4ccccc4C3)ccc2O1
InChIInChI=1S/C23H21NO5/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,8,10-13,15H2,(H,25,26)
InChIKeyQSCSQTPXBGJRDK-UHFFFAOYSA-N
XLogP3.01
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 163392665) is 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid is O=C(O)C1CCc2cc(C#CCOC(=O)N3CCc4ccccc4C3)ccc2O1.
What is the InChIKey of 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is QSCSQTPXBGJRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/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,8,10-13,15H2,(H,25,26).
What are the key properties of 6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid?
6-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 391.42 g/mol, XLogP of 3.01, 2 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)prop-1-ynyl]-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 163392665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).