(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C18H17NO5 — CID 97314606

IUPAC(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2CCc3ccccc3[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-24-12-6-7-15(20)14(10-12)17(21)19-9-8-11-4-2-3-5-13(11)16(19)18(22)23/h2-7,10,16,20H,8-9H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyTWLIFQPBSSWZLQ-MRXNPFEDSA-N
MW327.34 g/mol
LogP2.22
Rot. Bonds3

About (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 97314606) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID97314606
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCOc1ccc(O)c(C(=O)N2CCc3ccccc3[C@@H]2C(=O)O)c1
InChIInChI=1S/C18H17NO5/c1-24-12-6-7-15(20)14(10-12)17(21)19-9-8-11-4-2-3-5-13(11)16(19)18(22)23/h2-7,10,16,20H,8-9H2,1H3,(H,22,23)/t16-/m1/s1
InChIKeyTWLIFQPBSSWZLQ-MRXNPFEDSA-N
XLogP2.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 97314606) is (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is COc1ccc(O)c(C(=O)N2CCc3ccccc3[C@@H]2C(=O)O)c1.
What is the InChIKey of (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is TWLIFQPBSSWZLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17NO5/c1-24-12-6-7-15(20)14(10-12)17(21)19-9-8-11-4-2-3-5-13(11)16(19)18(22)23/h2-7,10,16,20H,8-9H2,1H3,(H,22,23)/t16-/m1/s1.
What are the key properties of (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
(1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(2-hydroxy-5-methoxybenzoyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 97314606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).