(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline

C21H26BrNO3 — CID 141227268

IUPAC(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(CCC2N[C@H](C)Cc3cc(OC)c(OC)cc32)cc1Br
InChIInChI=1S/C21H26BrNO3/c1-13-9-15-11-20(25-3)21(26-4)12-16(15)18(23-13)7-5-14-6-8-19(24-2)17(22)10-14/h6,8,10-13,18,23H,5,7,9H2,1-4H3/t13-,18?/m1/s1
InChIKeyKCBSHVFCXDEIKF-YJJYDOSJSA-N
MW420.35 g/mol
LogP4.68
Rot. Bonds6

About (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline

(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 141227268) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID141227268
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1ccc(CCC2N[C@H](C)Cc3cc(OC)c(OC)cc32)cc1Br
InChIInChI=1S/C21H26BrNO3/c1-13-9-15-11-20(25-3)21(26-4)12-16(15)18(23-13)7-5-14-6-8-19(24-2)17(22)10-14/h6,8,10-13,18,23H,5,7,9H2,1-4H3/t13-,18?/m1/s1
InChIKeyKCBSHVFCXDEIKF-YJJYDOSJSA-N
XLogP4.68
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 12934313
ethyl 2-[(1S,3R)-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]acetate
CID 15269937
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
7-methoxy-1-[2-(4-methoxy-3-phenylmethoxyphenyl)ethyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4523184
(1S,3R)-3-methyl-1-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 7040445
3-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 79452527
(1S)-1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 58689873
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
1-[(3-bromo-4-methoxyphenyl)methyl]-3,4-dimethylpyrrolidine
CID 79037784
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
N-[2-(3-bromo-4-methoxyphenyl)ethyl]piperidin-4-amine
CID 115118441
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline (CID 141227268) is (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline is COc1ccc(CCC2N[C@H](C)Cc3cc(OC)c(OC)cc32)cc1Br.
What is the InChIKey of (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is KCBSHVFCXDEIKF-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H26BrNO3/c1-13-9-15-11-20(25-3)21(26-4)12-16(15)18(23-13)7-5-14-6-8-19(24-2)17(22)10-14/h6,8,10-13,18,23H,5,7,9H2,1-4H3/t13-,18?/m1/s1.
What are the key properties of (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline?
(3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 420.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-(3-bromo-4-methoxyphenyl)ethyl]-6,7-dimethoxy-3-methyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 141227268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).