6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride

C19H22ClNO5 — CID 2752386

IUPAC6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
SMILESCOc1ccc(CC2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1.Cl
InChIInChI=1S/C19H21NO5.ClH/c1-24-14-5-3-12(4-6-14)11-19(18(22)23)15-10-17(25-2)16(21)9-13(15)7-8-20-19;/h3-6,9-10,20-21H,7-8,11H2,1-2H3,(H,22,23);1H
InChIKeyPIAGBHFZDNKMED-UHFFFAOYSA-N
MW379.84 g/mol
LogP2.50
Rot. Bonds5

About 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride

6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride (PubChem CID 2752386) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
PubChem CID2752386
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Name6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride
SMILESCOc1ccc(CC2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1.Cl
InChIInChI=1S/C19H21NO5.ClH/c1-24-14-5-3-12(4-6-14)11-19(18(22)23)15-10-17(25-2)16(21)9-13(15)7-8-20-19;/h3-6,9-10,20-21H,7-8,11H2,1-2H3,(H,22,23);1H
InChIKeyPIAGBHFZDNKMED-UHFFFAOYSA-N
XLogP2.50
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride?
The IUPAC name of 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride (CID 2752386) is 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride?
The canonical SMILES for 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride is COc1ccc(CC2(C(=O)O)NCCc3cc(O)c(OC)cc32)cc1.Cl.
What is the InChIKey of 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride?
The InChIKey is PIAGBHFZDNKMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5.ClH/c1-24-14-5-3-12(4-6-14)11-19(18(22)23)15-10-17(25-2)16(21)9-13(15)7-8-20-19;/h3-6,9-10,20-21H,7-8,11H2,1-2H3,(H,22,23);1H.
What are the key properties of 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride?
6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride has a molecular weight of 379.84 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-7-methoxy-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-isoquinoline-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 2752386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).