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

C18H27NO3S — CID 169301963

IUPAC(1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC[C@@H]1c2cc(OC)c(OC)cc2CCN1[S@@](=O)C(C)(C)C
InChIInChI=1S/C18H27NO3S/c1-7-8-15-14-12-17(22-6)16(21-5)11-13(14)9-10-19(15)23(20)18(2,3)4/h7,11-12,15H,1,8-10H2,2-6H3/t15-,23+/m1/s1
InChIKeyKEYNAMDYEKZPMG-CMJOXMDJSA-N
MW337.49 g/mol
LogP3.64
Rot. Bonds5

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

(1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline (PubChem CID 169301963) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
PubChem CID169301963
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Name(1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC[C@@H]1c2cc(OC)c(OC)cc2CCN1[S@@](=O)C(C)(C)C
InChIInChI=1S/C18H27NO3S/c1-7-8-15-14-12-17(22-6)16(21-5)11-13(14)9-10-19(15)23(20)18(2,3)4/h7,11-12,15H,1,8-10H2,2-6H3/t15-,23+/m1/s1
InChIKeyKEYNAMDYEKZPMG-CMJOXMDJSA-N
XLogP3.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1S)-2-[(R)-tert-butylsulfinyl]-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 134841767
methyl 2-[(1S)-6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 94897706
1-ethenyl-6,7-dimethoxy-2-nitro-3,4-dihydro-1H-isoquinoline
CID 174628553
1-[(6,7-dimethoxy-2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-propan-2-ylurea
CID 42825327
prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
CID 161386533
6-methoxy-1-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]-7-propan-2-yloxy-2-prop-2-enoxy-3,4-dihydro-1H-isoquinoline
CID 73291957
1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 10495902
5,6-dimethoxy-1-prop-2-enyl-2,3-dihydroindole
CID 67861334
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
(1R)-6,7-dimethoxy-1-methyl-2-[(R)-(4-methylphenyl)sulfinyl]-3,4-dihydro-1H-isoquinoline
CID 11371387
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline (CID 169301963) is (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline is C=CC[C@@H]1c2cc(OC)c(OC)cc2CCN1[S@@](=O)C(C)(C)C.
What is the InChIKey of (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is KEYNAMDYEKZPMG-CMJOXMDJSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-7-8-15-14-12-17(22-6)16(21-5)11-13(14)9-10-19(15)23(20)18(2,3)4/h7,11-12,15H,1,8-10H2,2-6H3/t15-,23+/m1/s1.
What are the key properties of (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline?
(1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 337.49 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[(S)-tert-butylsulfinyl]-6,7-dimethoxy-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 169301963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).