(3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline

C21H25NO2 — CID 125474210

IUPAC(3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)C[C@H](C(C)(C)C)N=C2
InChIInChI=1S/C21H25NO2/c1-21(2,3)20-12-16-10-19(18(23-4)11-17(16)13-22-20)24-14-15-8-6-5-7-9-15/h5-11,13,20H,12,14H2,1-4H3/t20-/m1/s1
InChIKeyNCUNTMKMPAEJOE-HXUWFJFHSA-N
MW323.44 g/mol
LogP4.66
Rot. Bonds4

About (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline

(3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline (PubChem CID 125474210) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name(3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
PubChem CID125474210
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline
SMILESCOc1cc2c(cc1OCc1ccccc1)C[C@H](C(C)(C)C)N=C2
InChIInChI=1S/C21H25NO2/c1-21(2,3)20-12-16-10-19(18(23-4)11-17(16)13-22-20)24-14-15-8-6-5-7-9-15/h5-11,13,20H,12,14H2,1-4H3/t20-/m1/s1
InChIKeyNCUNTMKMPAEJOE-HXUWFJFHSA-N
XLogP4.66
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline with MolForge

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Related Compounds

6-(3-methoxypropoxy)-7-phenylmethoxy-3-propan-2-yl-3,4-dihydroisoquinoline
CID 138672844
7-methoxy-3',3'-dimethyl-6-phenylmethoxyspiro[4H-isoquinoline-3,1'-cyclobutane]
CID 135313499
(3R)-7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroquinolin-3-ol
CID 102281148
6-methoxy-7-phenylmethoxy-1-(2-phenylmethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4026358
5,12,19-tris[[3,5-bis(phenylmethoxy)phenyl]methoxy]-6,13,20-trimethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 100981956
3-methoxy-2-phenylmethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 14676205
7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 15296734
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
tert-butyl 1-(hydroxymethyl)-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121395794
2-benzyl-7-methoxy-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
CID 25071224
(13aR)-3,11-dimethoxy-2-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol
CID 129027030
(13aR)-11-methoxy-2,3-dimethyl-10-phenylmethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline
CID 118477573

Frequently Asked Questions

What is the IUPAC name of (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
The IUPAC name of (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline (CID 125474210) is (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
The canonical SMILES for (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline is COc1cc2c(cc1OCc1ccccc1)C[C@H](C(C)(C)C)N=C2.
What is the InChIKey of (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
The InChIKey is NCUNTMKMPAEJOE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,3)20-12-16-10-19(18(23-4)11-17(16)13-22-20)24-14-15-8-6-5-7-9-15/h5-11,13,20H,12,14H2,1-4H3/t20-/m1/s1.
What are the key properties of (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline?
(3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline has a molecular weight of 323.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-tert-butyl-7-methoxy-6-phenylmethoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 125474210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).