4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile

C28H30N4O — CID 145005726

About 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile

4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile (PubChem CID 145005726) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
• PubChem CID: 145005726
• Molecular Formula: C28H30N4O
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.24
• IUPAC Name: 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
• SMILES: C=C/C(=C\C)c1ccc2c(ccn2CC2C[C@@H](C)N(C(=O)CCc3ccc(C#N)cc3)C2)n1
• InChI: InChI=1S/C28H30N4O/c1-4-24(5-2)25-11-12-27-26(30-25)14-15-31(27)18-23-16-20(3)32(19-23)28(33)13-10-21-6-8-22(17-29)9-7-21/h4-9,11-12,14-15,20,23H,1,10,13,16,18-19H2,2-3H3/b24-5+/t20-,23?/m1/s1
• InChIKey: WOJNKPIHWPDWSM-ADQVELFMSA-N
• XLogP: 5.37
• TPSA: 61.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?

The IUPAC name of 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile (CID 145005726) is 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile.

What is the SMILES notation for 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?

The canonical SMILES for 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile is C=C/C(=C\C)c1ccc2c(ccn2CC2C[C@@H](C)N(C(=O)CCc3ccc(C#N)cc3)C2)n1.

What is the InChIKey of 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?

The InChIKey is WOJNKPIHWPDWSM-ADQVELFMSA-N. The full InChI is InChI=1S/C28H30N4O/c1-4-24(5-2)25-11-12-27-26(30-25)14-15-31(27)18-23-16-20(3)32(19-23)28(33)13-10-21-6-8-22(17-29)9-7-21/h4-9,11-12,14-15,20,23H,1,10,13,16,18-19H2,2-3H3/b24-5+/t20-,23?/m1/s1.

What are the key properties of 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile?

4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile has a molecular weight of 438.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile is sourced from PubChem (CID 145005726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).