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

C18H19NO5 — CID 7055190

IUPAC(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1O)CCN[C@@]2(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19NO5/c1-24-16-9-14-12(8-15(16)21)6-7-19-18(14,17(22)23)10-11-2-4-13(20)5-3-11/h2-5,8-9,19-21H,6-7,10H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyVZDPKTWMYYCQKK-GOSISDBHSA-N
MW329.35 g/mol
LogP1.77
Rot. Bonds4

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

(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid (PubChem CID 7055190) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
PubChem CID7055190
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid
SMILESCOc1cc2c(cc1O)CCN[C@@]2(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19NO5/c1-24-16-9-14-12(8-15(16)21)6-7-19-18(14,17(22)23)10-11-2-4-13(20)5-3-11/h2-5,8-9,19-21H,6-7,10H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyVZDPKTWMYYCQKK-GOSISDBHSA-N
XLogP1.77
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid (CID 7055190) is (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid is COc1cc2c(cc1O)CCN[C@@]2(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
The InChIKey is VZDPKTWMYYCQKK-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19NO5/c1-24-16-9-14-12(8-15(16)21)6-7-19-18(14,17(22)23)10-11-2-4-13(20)5-3-11/h2-5,8-9,19-21H,6-7,10H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid?
(1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-3,4-dihydro-2H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 7055190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).