2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

C21H26N4O2 — CID 166793207

About 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (PubChem CID 166793207) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
• PubChem CID: 166793207
• Molecular Formula: C21H26N4O2
• Molecular Weight: 366.47 g/mol
• Exact Mass: 366.21
• IUPAC Name: 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
• SMILES: CC1CCN1c1nc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)c2c(c1C#N)CCC2
• InChI: InChI=1S/C21H26N4O2/c1-12-5-6-25(12)21-18(9-22)15-3-2-4-16(15)20(23-21)24-10-13-7-14(11-24)17(13)8-19(26)27/h12-14,17H,2-8,10-11H2,1H3,(H,26,27)/t12?,13-,14+,17?
• InChIKey: MEGNTAJKIXPJSO-GCGBMVOASA-N
• XLogP: 2.59
• TPSA: 80.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.47
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The IUPAC name of 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (CID 166793207) is 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.

What is the SMILES notation for 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The canonical SMILES for 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is CC1CCN1c1nc(N2C[C@H]3C[C@@H](C2)C3CC(=O)O)c2c(c1C#N)CCC2.

What is the InChIKey of 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The InChIKey is MEGNTAJKIXPJSO-GCGBMVOASA-N. The full InChI is InChI=1S/C21H26N4O2/c1-12-5-6-25(12)21-18(9-22)15-3-2-4-16(15)20(23-21)24-10-13-7-14(11-24)17(13)8-19(26)27/h12-14,17H,2-8,10-11H2,1H3,(H,26,27)/t12?,13-,14+,17?.

What are the key properties of 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid has a molecular weight of 366.47 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S,5R)-3-[4-cyano-3-(2-methylazetidin-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is sourced from PubChem (CID 166793207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).