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

C25H23N5O4 — CID 166633487

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

2-[2-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (PubChem CID 166633487) has the molecular formula C25H23N5O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
• PubChem CID: 166633487
• Molecular Formula: C25H23N5O4
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-[2-(1,3-benzodioxol-5-yl)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(-c4ccc5c(c4)OCO5)n3)[nH]c12
• InChI: InChI=1S/C25H23N5O4/c1-2-21(31)30-9-6-25(7-10-30)13-27-24(32)16-12-18(28-22(16)25)17-5-8-26-23(29-17)15-3-4-19-20(11-15)34-14-33-19/h2-5,8,11-12,28H,1,6-7,9-10,13-14H2,(H,27,32)
• InChIKey: PRZLEKLCDRWYFK-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
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 2-[2-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)pyrimidin-4-yl]-1'-prop-2-enoylspiro[5,6-dihydro-1H-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one (CID 166633487) is 2-[2-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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-(1,3-benzodioxol-5-yl)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(-c4ccc5c(c4)OCO5)n3)[nH]c12.

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

The InChIKey is PRZLEKLCDRWYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4/c1-2-21(31)30-9-6-25(7-10-30)13-27-24(32)16-12-18(28-22(16)25)17-5-8-26-23(29-17)15-3-4-19-20(11-15)34-14-33-19/h2-5,8,11-12,28H,1,6-7,9-10,13-14H2,(H,27,32).

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

2-[2-(1,3-benzodioxol-5-yl)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 457.49 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,3-benzodioxol-5-yl)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 166633487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).