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

C30H35N7O2 — CID 86302141

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

N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide (PubChem CID 86302141) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
• PubChem CID: 86302141
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1N1CCN(C)CC1
• InChI: InChI=1S/C30H35N7O2/c1-3-27(38)34-25-16-20(5-6-26(25)37-13-11-36(2)12-14-37)23-15-21(7-10-32-23)24-17-22-28(35-24)30(19-33-29(22)39)8-4-9-31-18-30/h3,5-7,10,15-17,31,35H,1,4,8-9,11-14,18-19H2,2H3,(H,33,39)(H,34,38)
• InChIKey: CUAICBPTFVAJPG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 105.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide (CID 86302141) is N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2cc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)ccn2)ccc1N1CCN(C)CC1.

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

The InChIKey is CUAICBPTFVAJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-3-27(38)34-25-16-20(5-6-26(25)37-13-11-36(2)12-14-37)23-15-21(7-10-32-23)24-17-22-28(35-24)30(19-33-29(22)39)8-4-9-31-18-30/h3,5-7,10,15-17,31,35H,1,4,8-9,11-14,18-19H2,2H3,(H,33,39)(H,34,38).

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

N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide has a molecular weight of 525.66 g/mol, XLogP of 2.98, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-methylpiperazin-1-yl)-5-[4-(4-oxospiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,3'-piperidine]-2-yl)-2-pyridinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 86302141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).