2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

C18H20N2O3 — CID 154846003

IUPAC2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1nc(CN2Cc3ccccc3C(C(=O)O)C2)ccc1C
InChIInChI=1S/C18H20N2O3/c1-12-7-8-14(19-17(12)23-2)10-20-9-13-5-3-4-6-15(13)16(11-20)18(21)22/h3-8,16H,9-11H2,1-2H3,(H,21,22)
InChIKeyXJGOFVVNUWVSMG-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.58
Rot. Bonds4

About 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid

2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 154846003) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID154846003
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCOc1nc(CN2Cc3ccccc3C(C(=O)O)C2)ccc1C
InChIInChI=1S/C18H20N2O3/c1-12-7-8-14(19-17(12)23-2)10-20-9-13-5-3-4-6-15(13)16(11-20)18(21)22/h3-8,16H,9-11H2,1-2H3,(H,21,22)
InChIKeyXJGOFVVNUWVSMG-UHFFFAOYSA-N
XLogP2.58
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 154846003) is 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is COc1nc(CN2Cc3ccccc3C(C(=O)O)C2)ccc1C.
What is the InChIKey of 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is XJGOFVVNUWVSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12-7-8-14(19-17(12)23-2)10-20-9-13-5-3-4-6-15(13)16(11-20)18(21)22/h3-8,16H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 312.37 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-5-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 154846003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).