(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline

C19H23NO3S — CID 11371387

IUPAC(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](C)N([S@](=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C19H23NO3S/c1-13-5-7-16(8-6-13)24(21)20-10-9-15-11-18(22-3)19(23-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3/t14-,24-/m1/s1
InChIKeyPCQKBAKZJQJYPJ-JBEBIEQOSA-N
MW345.46 g/mol
LogP3.65
Rot. Bonds4

About (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline

(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 11371387) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline
PubChem CID11371387
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@@H](C)N([S@](=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C19H23NO3S/c1-13-5-7-16(8-6-13)24(21)20-10-9-15-11-18(22-3)19(23-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3/t14-,24-/m1/s1
InChIKeyPCQKBAKZJQJYPJ-JBEBIEQOSA-N
XLogP3.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
(3S)-3-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 7660211
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 134841767
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline (CID 11371387) is (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@@H](C)N([S@](=O)c1ccc(C)cc1)CC2.
What is the InChIKey of (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is PCQKBAKZJQJYPJ-JBEBIEQOSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-13-5-7-16(8-6-13)24(21)20-10-9-15-11-18(22-3)19(23-4)12-17(15)14(20)2/h5-8,11-12,14H,9-10H2,1-4H3/t14-,24-/m1/s1.
What are the key properties of (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline?
(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 345.46 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11371387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).