3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one

C20H19NO5 — CID 54725413

IUPAC3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(O)c3ccccc3oc1=O)NCC2
InChIInChI=1S/C20H19NO5/c1-24-15-9-11-7-8-21-18(13(11)10-16(15)25-2)17-19(22)12-5-3-4-6-14(12)26-20(17)23/h3-6,9-10,18,21-22H,7-8H2,1-2H3/t18-/m0/s1
InChIKeyBHPGCCLRUVHOCZ-SFHVURJKSA-N
MW353.37 g/mol
LogP2.75
Rot. Bonds3

About 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one

3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one (PubChem CID 54725413) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Name3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
PubChem CID54725413
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(O)c3ccccc3oc1=O)NCC2
InChIInChI=1S/C20H19NO5/c1-24-15-9-11-7-8-21-18(13(11)10-16(15)25-2)17-19(22)12-5-3-4-6-14(12)26-20(17)23/h3-6,9-10,18,21-22H,7-8H2,1-2H3/t18-/m0/s1
InChIKeyBHPGCCLRUVHOCZ-SFHVURJKSA-N
XLogP2.75
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalen-2-ol
CID 43865947
3-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)iminomethyl]-4-hydroxychromen-2-one
CID 135638390
methyl 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)naphthalene-1-carboxylate
CID 134834052
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3842151
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
1-(2,6-dimethylphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3948451
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methylphenyl)pyrimidine-2,4-dione
CID 3326759
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 5131004
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(2-phenylethyl)-2-sulfanylidenepyrimidin-4-one
CID 3536314
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3479756
5-[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6-hydroxy-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1390549

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one?
The IUPAC name of 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one (CID 54725413) is 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one.
What is the SMILES notation for 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one?
The canonical SMILES for 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one is COc1cc2c(cc1OC)[C@@H](c1c(O)c3ccccc3oc1=O)NCC2.
What is the InChIKey of 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one?
The InChIKey is BHPGCCLRUVHOCZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19NO5/c1-24-15-9-11-7-8-21-18(13(11)10-16(15)25-2)17-19(22)12-5-3-4-6-14(12)26-20(17)23/h3-6,9-10,18,21-22H,7-8H2,1-2H3/t18-/m0/s1.
What are the key properties of 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one?
3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one has a molecular weight of 353.37 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54725413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).