6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C24H28N8O3 — CID 146485037

About 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 146485037) has the molecular formula C24H28N8O3 and a molecular weight of 476.54 g/mol. Its IUPAC name is 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 146485037
• Molecular Formula: C24H28N8O3
• Molecular Weight: 476.54 g/mol
• Exact Mass: 476.23
• IUPAC Name: 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc5c(c4)CCN(C(=O)O)C5)n3)C2)C1=O
• InChI: InChI=1S/C24H28N8O3/c1-29-9-10-32(23(29)33)19-3-2-7-30(15-19)21-13-26-20(12-25)22(28-21)27-18-5-4-17-14-31(24(34)35)8-6-16(17)11-18/h4-5,11,13,19H,2-3,6-10,14-15H2,1H3,(H,27,28)(H,34,35)/t19-/m1/s1
• InChIKey: HGHXWBZYFVSAGT-LJQANCHMSA-N
• XLogP: 2.46
• TPSA: 128.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.54
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 146485037) is 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CN1CCN([C@@H]2CCCN(c3cnc(C#N)c(Nc4ccc5c(c4)CCN(C(=O)O)C5)n3)C2)C1=O.

What is the InChIKey of 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is HGHXWBZYFVSAGT-LJQANCHMSA-N. The full InChI is InChI=1S/C24H28N8O3/c1-29-9-10-32(23(29)33)19-3-2-7-30(15-19)21-13-26-20(12-25)22(28-21)27-18-5-4-17-14-31(24(34)35)8-6-16(17)11-18/h4-5,11,13,19H,2-3,6-10,14-15H2,1H3,(H,27,28)(H,34,35)/t19-/m1/s1.

What are the key properties of 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 476.54 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-cyano-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 146485037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).