4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C28H39N5O4 — CID 177054566

About 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177054566) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177054566
• Molecular Formula: C28H39N5O4
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.30
• IUPAC Name: 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=CNCCCCCOCCN1CCC(Nc2cccc3c2C(=O)N(C2CCC(=C)NC2=O)C3=O)CC1
• InChI: InChI=1S/C28H39N5O4/c1-3-29-14-5-4-6-18-37-19-17-32-15-12-21(13-16-32)31-23-9-7-8-22-25(23)28(36)33(27(22)35)24-11-10-20(2)30-26(24)34/h3,7-9,21,24,29,31H,1-2,4-6,10-19H2,(H,30,34)
• InChIKey: IHRCCJBUDDWLDI-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 177054566) is 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=CNCCCCCOCCN1CCC(Nc2cccc3c2C(=O)N(C2CCC(=C)NC2=O)C3=O)CC1.

What is the InChIKey of 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is IHRCCJBUDDWLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-3-29-14-5-4-6-18-37-19-17-32-15-12-21(13-16-32)31-23-9-7-8-22-25(23)28(36)33(27(22)35)24-11-10-20(2)30-26(24)34/h3,7-9,21,24,29,31H,1-2,4-6,10-19H2,(H,30,34).

What are the key properties of 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 509.65 g/mol, XLogP of 2.87, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[2-[5-(ethenylamino)pentoxy]ethyl]piperidin-4-yl]amino]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177054566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).