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

C17H18N2O2 — CID 104895930

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

(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895930) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 104895930
• Molecular Formula: C17H18N2O2
• Molecular Weight: 282.34 g/mol
• Exact Mass: 282.14
• IUPAC Name: (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: Cc1cccc(CN2Cc3ccccc3C[C@H]2C(=O)O)n1
• InChI: InChI=1S/C17H18N2O2/c1-12-5-4-8-15(18-12)11-19-10-14-7-3-2-6-13(14)9-16(19)17(20)21/h2-8,16H,9-11H2,1H3,(H,20,21)/t16-/m0/s1
• InChIKey: VUKSOVTVATWIAC-INIZCTEOSA-N
• XLogP: 2.40
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.34
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895930) is (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is Cc1cccc(CN2Cc3ccccc3C[C@H]2C(=O)O)n1.

What is the InChIKey of (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is VUKSOVTVATWIAC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-12-5-4-8-15(18-12)11-19-10-14-7-3-2-6-13(14)9-16(19)17(20)21/h2-8,16H,9-11H2,1H3,(H,20,21)/t16-/m0/s1.

What are the key properties of (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 282.34 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).