3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide

C32H36N8O2 — CID 174013907

About 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide

3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide (PubChem CID 174013907) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide
• PubChem CID: 174013907
• Molecular Formula: C32H36N8O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide
• SMILES: C=C(N)N=C/C=C(\C)c1cnc(NCc2cccc(C(=O)Nc3ccc(N4C[C@H]5CC4CN5C)cn3)c2)c2c1OCC2
• InChI: InChI=1S/C32H36N8O2/c1-20(9-11-34-21(2)33)28-17-37-31(27-10-12-42-30(27)28)36-15-22-5-4-6-23(13-22)32(41)38-29-8-7-24(16-35-29)40-19-25-14-26(40)18-39(25)3/h4-9,11,13,16-17,25-26H,2,10,12,14-15,18-19,33H2,1,3H3,(H,36,37)(H,35,38,41)/b20-9+,34-11?/t25-,26?/m1/s1
• InChIKey: CHDAUPFBFPEXBS-PGCSJHGFSA-N
• XLogP: 4.07
• TPSA: 121.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide?

The IUPAC name of 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide (CID 174013907) is 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide.

What is the SMILES notation for 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide?

The canonical SMILES for 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide is C=C(N)N=C/C=C(\C)c1cnc(NCc2cccc(C(=O)Nc3ccc(N4C[C@H]5CC4CN5C)cn3)c2)c2c1OCC2.

What is the InChIKey of 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide?

The InChIKey is CHDAUPFBFPEXBS-PGCSJHGFSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-20(9-11-34-21(2)33)28-17-37-31(27-10-12-42-30(27)28)36-15-22-5-4-6-23(13-22)32(41)38-29-8-7-24(16-35-29)40-19-25-14-26(40)18-39(25)3/h4-9,11,13,16-17,25-26H,2,10,12,14-15,18-19,33H2,1,3H3,(H,36,37)(H,35,38,41)/b20-9+,34-11?/t25-,26?/m1/s1.

What are the key properties of 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide?

3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide has a molecular weight of 564.69 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[7-[(E)-4-(1-aminoethenylimino)but-2-en-2-yl]-2,3-dihydrofuro[3,2-c]pyridin-4-yl]amino]methyl]-N-[5-[(4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]benzamide is sourced from PubChem (CID 174013907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).