(2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid

C22H18N4O3 — CID 98075331

About (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid

(2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid (PubChem CID 98075331) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid
• PubChem CID: 98075331
• Molecular Formula: C22H18N4O3
• Molecular Weight: 386.41 g/mol
• Exact Mass: 386.14
• IUPAC Name: (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid
• SMILES: CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(O[C@H](C)C(=O)O)cc1
• InChI: InChI=1S/C22H18N4O3/c1-11-16(8-14-4-6-15(7-5-14)29-13(3)22(27)28)19-12(2)18(10-24)21(25)26-20(19)17(11)9-23/h4-8,13H,1-3H3,(H2,25,26)(H,27,28)/b16-8-/t13-/m1/s1
• InChIKey: DCNBXWWNPKTTHA-KHAFMBKQSA-N
• XLogP: 3.55
• TPSA: 133.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.41
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid?

The IUPAC name of (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid (CID 98075331) is (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid.

What is the SMILES notation for (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid?

The canonical SMILES for (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid is CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(O[C@H](C)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid?

The InChIKey is DCNBXWWNPKTTHA-KHAFMBKQSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-11-16(8-14-4-6-15(7-5-14)29-13(3)22(27)28)19-12(2)18(10-24)21(25)26-20(19)17(11)9-23/h4-8,13H,1-3H3,(H2,25,26)(H,27,28)/b16-8-/t13-/m1/s1.

What are the key properties of (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid?

(2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid has a molecular weight of 386.41 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]phenoxy]propanoic acid is sourced from PubChem (CID 98075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).