N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide

C25H26N6O2 — CID 86302142

About N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide

N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide (PubChem CID 86302142) has the molecular formula C25H26N6O2 and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide
• PubChem CID: 86302142
• Molecular Formula: C25H26N6O2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.21
• IUPAC Name: N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cnc1C
• InChI: InChI=1S/C25H26N6O2/c1-3-22(32)30-19-10-17(12-28-15(19)2)20-9-16(5-8-27-20)21-11-18-23(31-21)25(14-29-24(18)33)6-4-7-26-13-25/h3,5,8-12,26,31H,1,4,6-7,13-14H2,2H3,(H,29,33)(H,30,32)
• InChIKey: CGKCWRGAGJDVPL-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide?

The IUPAC name of N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide (CID 86302142) is N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide.

What is the SMILES notation for N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide?

The canonical SMILES for N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)cnc1C.

What is the InChIKey of N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide?

The InChIKey is CGKCWRGAGJDVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2/c1-3-22(32)30-19-10-17(12-28-15(19)2)20-9-16(5-8-27-20)21-11-18-23(31-21)25(14-29-24(18)33)6-4-7-26-13-25/h3,5,8-12,26,31H,1,4,6-7,13-14H2,2H3,(H,29,33)(H,30,32).

What are the key properties of N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide?

N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide has a molecular weight of 442.52 g/mol, XLogP of 2.94, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methyl-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]-3-pyridinyl]prop-2-enamide is sourced from PubChem (CID 86302142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).