2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

C26H27N5O3 — CID 166631408

About 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one

2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 166631408) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• PubChem CID: 166631408
• Molecular Formula: C26H27N5O3
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.21
• IUPAC Name: 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• SMILES: C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)c3)[nH]c12
• InChI: InChI=1S/C26H27N5O3/c1-3-23(32)31-12-9-26(10-13-31)16-28-25(33)18-15-20(30-24(18)26)17-8-11-27-22(14-17)29-19-6-4-5-7-21(19)34-2/h3-8,11,14-15,30H,1,9-10,12-13,16H2,2H3,(H,27,29)(H,28,33)
• InChIKey: APTMEHXNVBAXJT-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
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 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The IUPAC name of 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 166631408) is 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

What is the SMILES notation for 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The canonical SMILES for 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(Nc4ccccc4OC)c3)[nH]c12.

What is the InChIKey of 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The InChIKey is APTMEHXNVBAXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-3-23(32)31-12-9-26(10-13-31)16-28-25(33)18-15-20(30-24(18)26)17-8-11-27-22(14-17)29-19-6-4-5-7-21(19)34-2/h3-8,11,14-15,30H,1,9-10,12-13,16H2,2H3,(H,27,29)(H,28,33).

What are the key properties of 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 457.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-methoxyanilino)-4-pyridinyl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 166631408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).