(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C21H26ClNO3S — CID 134841767

IUPAC(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N([S@](=O)C(C)(C)C)CC2
InChIInChI=1S/C21H26ClNO3S/c1-21(2,3)27(24)23-11-10-15-12-18(25-4)19(26-5)13-17(15)20(23)14-6-8-16(22)9-7-14/h6-9,12-13,20H,10-11H2,1-5H3/t20-,27+/m0/s1
InChIKeyNDUKYFZKEZUEBA-CCLHPLFOSA-N
MW407.96 g/mol
LogP4.77
Rot. Bonds4

About (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 134841767) has the molecular formula C21H26ClNO3S and a molecular weight of 407.96 g/mol. Its IUPAC name is (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID134841767
Molecular FormulaC21H26ClNO3S
Molecular Weight407.96 g/mol
Exact Mass407.13
IUPAC Name(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N([S@](=O)C(C)(C)C)CC2
InChIInChI=1S/C21H26ClNO3S/c1-21(2,3)27(24)23-11-10-15-12-18(25-4)19(26-5)13-17(15)20(23)14-6-8-16(22)9-7-14/h6-9,12-13,20H,10-11H2,1-5H3/t20-,27+/m0/s1
InChIKeyNDUKYFZKEZUEBA-CCLHPLFOSA-N
XLogP4.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566
(1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 169301963
1-(4-chlorophenyl)-6,7-dimethoxy-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599977
1-(4-chlorophenyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
CID 23757267
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
tert-butyl (1S,3S)-1-(4-chlorophenyl)-3-formyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 51031359
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(2-phenylethenyl)phenyl]methanone
CID 175945042
[1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 166345710
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818812
[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,4,6-trichlorophenyl)methanone
CID 92818813

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 134841767) is (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N([S@](=O)C(C)(C)C)CC2.
What is the InChIKey of (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is NDUKYFZKEZUEBA-CCLHPLFOSA-N. The full InChI is InChI=1S/C21H26ClNO3S/c1-21(2,3)27(24)23-11-10-15-12-18(25-4)19(26-5)13-17(15)20(23)14-6-8-16(22)9-7-14/h6-9,12-13,20H,10-11H2,1-5H3/t20-,27+/m0/s1.
What are the key properties of (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 407.96 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134841767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).