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

C21H23NO6 — CID 101002846

IUPAC(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H]1OC(=O)c3c1ccc(OC)c3OC)NCC2
InChIInChI=1S/C21H23NO6/c1-24-14-6-5-12-17(20(14)27-4)21(23)28-19(12)18-13-10-16(26-3)15(25-2)9-11(13)7-8-22-18/h5-6,9-10,18-19,22H,7-8H2,1-4H3/t18-,19+/m0/s1
InChIKeyHROXDNNKVQMKNH-RBUKOAKNSA-N
MW385.42 g/mol
LogP2.82
Rot. Bonds5

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

(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 101002846) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID101002846
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc2c(cc1OC)[C@@H]([C@@H]1OC(=O)c3c1ccc(OC)c3OC)NCC2
InChIInChI=1S/C21H23NO6/c1-24-14-6-5-12-17(20(14)27-4)21(23)28-19(12)18-13-10-16(26-3)15(25-2)9-11(13)7-8-22-18/h5-6,9-10,18-19,22H,7-8H2,1-4H3/t18-,19+/m0/s1
InChIKeyHROXDNNKVQMKNH-RBUKOAKNSA-N
XLogP2.82
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-3-(5,6,7-trimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-3H-2-benzofuran-1-one;hydrochloride
CID 141227286
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
1-chloro-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 141053533
3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-4-hydroxychromen-2-one
CID 54725413
6,7-dimethoxy-1-(1-methylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 112511947
4-[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-5-methyl-1,2-dihydropyrazol-3-one
CID 40920868
1-(3,5-dichloro-2-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3908964
(1S)-6,7-dimethoxy-1-(2-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline
CID 761155
6,7-dimethoxy-1-[(3-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 22643314

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 101002846) is (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1cc2c(cc1OC)[C@@H]([C@@H]1OC(=O)c3c1ccc(OC)c3OC)NCC2.
What is the InChIKey of (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is HROXDNNKVQMKNH-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H23NO6/c1-24-14-6-5-12-17(20(14)27-4)21(23)28-19(12)18-13-10-16(26-3)15(25-2)9-11(13)7-8-22-18/h5-6,9-10,18-19,22H,7-8H2,1-4H3/t18-,19+/m0/s1.
What are the key properties of (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 385.42 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 101002846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).