[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate

C15H21NO3 — CID 122234873

IUPAC[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
SMILESCC[C@H]1Cc2cc(OC)c(OC(C)=O)cc2[C@@H](C)N1
InChIInChI=1S/C15H21NO3/c1-5-12-6-11-7-14(18-4)15(19-10(3)17)8-13(11)9(2)16-12/h7-9,12,16H,5-6H2,1-4H3/t9-,12+/m1/s1
InChIKeyPIKWEBDPDJVYRE-SKDRFNHKSA-N
MW263.34 g/mol
LogP2.61
Rot. Bonds3

About [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate

[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate (PubChem CID 122234873) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
PubChem CID122234873
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
SMILESCC[C@H]1Cc2cc(OC)c(OC(C)=O)cc2[C@@H](C)N1
InChIInChI=1S/C15H21NO3/c1-5-12-6-11-7-14(18-4)15(19-10(3)17)8-13(11)9(2)16-12/h7-9,12,16H,5-6H2,1-4H3/t9-,12+/m1/s1
InChIKeyPIKWEBDPDJVYRE-SKDRFNHKSA-N
XLogP2.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922
(1R,3R)-3-ethyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 101228516
[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate
CID 99947252
[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
CID 163015422
[3-ethyl-7-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-6-yl] acetate
CID 163437966
ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 15269937
(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007339
(1R,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007341
6,7-dimethoxy-1-propanoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 23356112
(1S,2R)-N,N-diethyl-5,6-dimethoxy-1-methyl-2,3-dihydro-1H-indene-2-carboxamide
CID 125481783
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate?
The IUPAC name of [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate (CID 122234873) is [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate.
What is the SMILES notation for [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate?
The canonical SMILES for [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate is CC[C@H]1Cc2cc(OC)c(OC(C)=O)cc2[C@@H](C)N1.
What is the InChIKey of [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate?
The InChIKey is PIKWEBDPDJVYRE-SKDRFNHKSA-N. The full InChI is InChI=1S/C15H21NO3/c1-5-12-6-11-7-14(18-4)15(19-10(3)17)8-13(11)9(2)16-12/h7-9,12,16H,5-6H2,1-4H3/t9-,12+/m1/s1.
What are the key properties of [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate?
[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate has a molecular weight of 263.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate is sourced from PubChem (CID 122234873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).