(1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

C19H24ClNO5 — CID 70687147

IUPAC(1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCOc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC.Cl
InChIInChI=1S/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H/t14-;/m1./s1
InChIKeyUHSXRTHJCJGEKG-PFEQFJNWSA-N
MW381.86 g/mol
LogP2.97
Rot. Bonds5

About (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride

(1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (PubChem CID 70687147) has the molecular formula C19H24ClNO5 and a molecular weight of 381.86 g/mol. Its IUPAC name is (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
PubChem CID70687147
Molecular FormulaC19H24ClNO5
Molecular Weight381.86 g/mol
Exact Mass381.13
IUPAC Name(1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
SMILESCOc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC.Cl
InChIInChI=1S/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H/t14-;/m1./s1
InChIKeyUHSXRTHJCJGEKG-PFEQFJNWSA-N
XLogP2.97
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The IUPAC name of (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride (CID 70687147) is (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride.
What is the SMILES notation for (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The canonical SMILES for (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is COc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC.Cl.
What is the InChIKey of (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
The InChIKey is UHSXRTHJCJGEKG-PFEQFJNWSA-N. The full InChI is InChI=1S/C19H23NO5.ClH/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14;/h7-10,14,20-22H,4-6H2,1-3H3;1H/t14-;/m1./s1.
What are the key properties of (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride?
(1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride has a molecular weight of 381.86 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride is sourced from PubChem (CID 70687147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).