1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

C16H17Br2NO4 — CID 171370606

IUPAC1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.Oc1cc(Br)c(CC2NCCc3cc(O)c(O)cc32)cc1O
InChIInChI=1S/C16H16BrNO4.BrH/c17-11-7-16(22)14(20)5-9(11)3-12-10-6-15(21)13(19)4-8(10)1-2-18-12;/h4-7,12,18-22H,1-3H2;1H
InChIKeyMEOYDTCHLAQEAR-UHFFFAOYSA-N
MW447.12 g/mol
LogP3.28
Rot. Bonds2

About 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide

1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (PubChem CID 171370606) has the molecular formula C16H17Br2NO4 and a molecular weight of 447.12 g/mol. Its IUPAC name is 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
PubChem CID171370606
Molecular FormulaC16H17Br2NO4
Molecular Weight447.12 g/mol
Exact Mass444.95
IUPAC Name1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide
SMILESBr.Oc1cc(Br)c(CC2NCCc3cc(O)c(O)cc32)cc1O
InChIInChI=1S/C16H16BrNO4.BrH/c17-11-7-16(22)14(20)5-9(11)3-12-10-6-15(21)13(19)4-8(10)1-2-18-12;/h4-7,12,18-22H,1-3H2;1H
InChIKeyMEOYDTCHLAQEAR-UHFFFAOYSA-N
XLogP3.28
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.12
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 67158558
1-[(5-hydroxy-1H-indol-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 3053660
4-bromo-2-methoxy-5-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 118001193
1-(1H-indol-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 121305536
hydron;1-[(2,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 50986941
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 46842613
methanesulfonic acid;(1S)-1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 86627064
(1S)-1-(cyclohexylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 96991114
1-(naphthalen-1-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol;1-(naphthalen-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 159908393
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10291870

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The IUPAC name of 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide (CID 171370606) is 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide.
What is the SMILES notation for 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The canonical SMILES for 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is Br.Oc1cc(Br)c(CC2NCCc3cc(O)c(O)cc32)cc1O.
What is the InChIKey of 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
The InChIKey is MEOYDTCHLAQEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO4.BrH/c17-11-7-16(22)14(20)5-9(11)3-12-10-6-15(21)13(19)4-8(10)1-2-18-12;/h4-7,12,18-22H,1-3H2;1H.
What are the key properties of 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide?
1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide has a molecular weight of 447.12 g/mol, XLogP of 3.28, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4,5-dihydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 171370606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).