(3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one

C21H23NO4 — CID 2117541

IUPAC(3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(cc1OC)CN(C[C@@H]1COc3ccccc3C1=O)CC2
InChIInChI=1S/C21H23NO4/c1-24-19-9-14-7-8-22(11-15(14)10-20(19)25-2)12-16-13-26-18-6-4-3-5-17(18)21(16)23/h3-6,9-10,16H,7-8,11-13H2,1-2H3/t16-/m1/s1
InChIKeyVUUDSFUPTGTHAM-MRXNPFEDSA-N
MW353.42 g/mol
LogP2.95
Rot. Bonds4

About (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one

(3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one (PubChem CID 2117541) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one
PubChem CID2117541
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name(3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one
SMILESCOc1cc2c(cc1OC)CN(C[C@@H]1COc3ccccc3C1=O)CC2
InChIInChI=1S/C21H23NO4/c1-24-19-9-14-7-8-22(11-15(14)10-20(19)25-2)12-16-13-26-18-6-4-3-5-17(18)21(16)23/h3-6,9-10,16H,7-8,11-13H2,1-2H3/t16-/m1/s1
InChIKeyVUUDSFUPTGTHAM-MRXNPFEDSA-N
XLogP2.95
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(3S)-3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydrochromen-4-one
CID 139085157
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
3-(1,3-dihydroisoindol-2-yloxymethyl)-2,3-dihydrochromen-4-one
CID 175746441
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl-trimethylsilane
CID 10085031
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 86574848
dimethyl-[[(3S)-4-oxo-2,3-dihydrochromen-3-yl]methyl]azanium
CID 7210424
3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465810
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084
2-[[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)piperidin-4-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 67099602
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one (CID 2117541) is (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one is COc1cc2c(cc1OC)CN(C[C@@H]1COc3ccccc3C1=O)CC2.
What is the InChIKey of (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one?
The InChIKey is VUUDSFUPTGTHAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO4/c1-24-19-9-14-7-8-22(11-15(14)10-20(19)25-2)12-16-13-26-18-6-4-3-5-17(18)21(16)23/h3-6,9-10,16H,7-8,11-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one?
(3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one has a molecular weight of 353.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 2117541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).