(2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

C28H28N6O3 — CID 174160571

About (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160571) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 174160571
• Molecular Formula: C28H28N6O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid
• SMILES: Cc1ncncc1C(=O)N1CCc2cc(-c3cnc4[nH]cc(C)c4c3)cc([C@@H]3CCCN3C(=O)O)c2C1
• InChI: InChI=1S/C28H28N6O3/c1-16-11-30-26-21(16)10-20(12-31-26)19-8-18-5-7-33(27(35)23-13-29-15-32-17(23)2)14-24(18)22(9-19)25-4-3-6-34(25)28(36)37/h8-13,15,25H,3-7,14H2,1-2H3,(H,30,31)(H,36,37)/t25-/m0/s1
• InChIKey: MTGUCQGUAXCPCT-VWLOTQADSA-N
• XLogP: 4.65
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid (CID 174160571) is (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is Cc1ncncc1C(=O)N1CCc2cc(-c3cnc4[nH]cc(C)c4c3)cc([C@@H]3CCCN3C(=O)O)c2C1.

What is the InChIKey of (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is MTGUCQGUAXCPCT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-16-11-30-26-21(16)10-20(12-31-26)19-8-18-5-7-33(27(35)23-13-29-15-32-17(23)2)14-24(18)22(9-19)25-4-3-6-34(25)28(36)37/h8-13,15,25H,3-7,14H2,1-2H3,(H,30,31)(H,36,37)/t25-/m0/s1.

What are the key properties of (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid?

(2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-(4-methylpyrimidine-5-carbonyl)-6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).