1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one

C28H34N4O5 — CID 3804087

About 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one

1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (PubChem CID 3804087) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
• PubChem CID: 3804087
• Molecular Formula: C28H34N4O5
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.25
• IUPAC Name: 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
• SMILES: CCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)C=Cc1cnc(OC)nc1OC)C2
• InChI: InChI=1S/C28H34N4O5/c1-4-37-23-8-6-5-7-21(23)9-11-24(33)31-16-13-28(14-17-31)15-18-32(20-28)25(34)12-10-22-19-29-27(36-3)30-26(22)35-2/h5-12,19H,4,13-18,20H2,1-3H3
• InChIKey: JMXZYDCSAKUUJL-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 94.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one (CID 3804087) is 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is CCOc1ccccc1C=CC(=O)N1CCC2(CC1)CCN(C(=O)C=Cc1cnc(OC)nc1OC)C2.

What is the InChIKey of 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

The InChIKey is JMXZYDCSAKUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-4-37-23-8-6-5-7-21(23)9-11-24(33)31-16-13-28(14-17-31)15-18-32(20-28)25(34)12-10-22-19-29-27(36-3)30-26(22)35-2/h5-12,19H,4,13-18,20H2,1-3H3.

What are the key properties of 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one?

1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one has a molecular weight of 506.60 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(2,4-dimethoxypyrimidin-5-yl)prop-2-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3804087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).