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

C25H25N5O3 — CID 156621361

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

2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 156621361) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• PubChem CID: 156621361
• Molecular Formula: C25H25N5O3
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.20
• IUPAC Name: 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-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(-c4cccc(OC)c4)n3)[nH]c12
• InChI: InChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32)
• InChIKey: XYZWQPFTGADMOX-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
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-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The IUPAC name of 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 156621361) is 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-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-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one?

The canonical SMILES for 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-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(-c4cccc(OC)c4)n3)[nH]c12.

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

The InChIKey is XYZWQPFTGADMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32).

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

2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one has a molecular weight of 443.51 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one is sourced from PubChem (CID 156621361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).