6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione

C22H25N3O4S — CID 30282239

IUPAC6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1cc(=O)n(C)c(=O)n1C)CC2
InChIInChI=1S/C22H25N3O4S/c1-23-15(11-20(26)24(2)22(23)27)13-25-8-7-14-10-17(28-3)18(29-4)12-16(14)21(25)19-6-5-9-30-19/h5-6,9-12,21H,7-8,13H2,1-4H3/t21-/m1/s1
InChIKeyWLMHBWRCOUKJLL-OAQYLSRUSA-N
MW427.53 g/mol
LogP2.31
Rot. Bonds5

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

6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 30282239) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID30282239
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCOc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1cc(=O)n(C)c(=O)n1C)CC2
InChIInChI=1S/C22H25N3O4S/c1-23-15(11-20(26)24(2)22(23)27)13-25-8-7-14-10-17(28-3)18(29-4)12-16(14)21(25)19-6-5-9-30-19/h5-6,9-12,21H,7-8,13H2,1-4H3/t21-/m1/s1
InChIKeyWLMHBWRCOUKJLL-OAQYLSRUSA-N
XLogP2.31
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

5-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyrrolidin-2-one
CID 17485781
4-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butanoic acid
CID 124564392
5-chloro-4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]thiadiazole
CID 9453722
7-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 42893888
3-[(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-methyl-1,2,4-oxadiazole
CID 86911859
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)acetamide
CID 51171675
2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline
CID 87013478
1-[2-[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]imidazolidin-2-one
CID 9288707
2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)acetamide
CID 51199578
1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55503533
6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 56807771
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 30282239) is 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is COc1cc2c(cc1OC)[C@H](c1cccs1)N(Cc1cc(=O)n(C)c(=O)n1C)CC2.
What is the InChIKey of 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is WLMHBWRCOUKJLL-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-23-15(11-20(26)24(2)22(23)27)13-25-8-7-14-10-17(28-3)18(29-4)12-16(14)21(25)19-6-5-9-30-19/h5-6,9-12,21H,7-8,13H2,1-4H3/t21-/m1/s1.
What are the key properties of 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 427.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 30282239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).