(2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid

C27H32N4O3 — CID 174160534

About (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid

(2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 174160534) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid
• PubChem CID: 174160534
• Molecular Formula: C27H32N4O3
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.25
• IUPAC Name: (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid
• SMILES: Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CCN(C3CCOCC3)C4)cc12
• InChI: InChI=1S/C27H32N4O3/c1-17-14-28-26-23(17)13-19(15-29-26)18-11-20-16-30(21-5-9-34-10-6-21)8-4-22(20)24(12-18)25-3-2-7-31(25)27(32)33/h11-15,21,25H,2-10,16H2,1H3,(H,28,29)(H,32,33)/t25-/m0/s1
• InChIKey: NTWLYWAUYBNUDE-VWLOTQADSA-N
• XLogP: 4.89
• TPSA: 81.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid?

The IUPAC name of (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid (CID 174160534) is (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid is Cc1c[nH]c2ncc(-c3cc4c(c([C@@H]5CCCN5C(=O)O)c3)CCN(C3CCOCC3)C4)cc12.

What is the InChIKey of (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid?

The InChIKey is NTWLYWAUYBNUDE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-17-14-28-26-23(17)13-19(15-29-26)18-11-20-16-30(21-5-9-34-10-6-21)8-4-22(20)24(12-18)25-3-2-7-31(25)27(32)33/h11-15,21,25H,2-10,16H2,1H3,(H,28,29)(H,32,33)/t25-/m0/s1.

What are the key properties of (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid?

(2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 460.58 g/mol, XLogP of 4.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2-(oxan-4-yl)-3,4-dihydro-1H-isoquinolin-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174160534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).