(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide

C31H43N3O5 — CID 87226126

About (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide

(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide (PubChem CID 87226126) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide.

Molecular Properties

• Compound Name: (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide
• PubChem CID: 87226126
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide
• SMILES: O=C(CCCC/C=C(/CNCCCN1CCCC1=O)COc1cccc2ccccc12)NOC1CCCCO1
• InChI: InChI=1S/C31H43N3O5/c35-29(33-39-31-18-6-7-22-37-31)16-3-1-2-11-25(23-32-19-10-21-34-20-9-17-30(34)36)24-38-28-15-8-13-26-12-4-5-14-27(26)28/h4-5,8,11-15,31-32H,1-3,6-7,9-10,16-24H2,(H,33,35)/b25-11-
• InChIKey: DZBVLKSMBHKPSU-GATIEOLUSA-N
• XLogP: 4.88
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide?

The IUPAC name of (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide (CID 87226126) is (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide.

What is the SMILES notation for (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide?

The canonical SMILES for (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide is O=C(CCCC/C=C(/CNCCCN1CCCC1=O)COc1cccc2ccccc12)NOC1CCCCO1.

What is the InChIKey of (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide?

The InChIKey is DZBVLKSMBHKPSU-GATIEOLUSA-N. The full InChI is InChI=1S/C31H43N3O5/c35-29(33-39-31-18-6-7-22-37-31)16-3-1-2-11-25(23-32-19-10-21-34-20-9-17-30(34)36)24-38-28-15-8-13-26-12-4-5-14-27(26)28/h4-5,8,11-15,31-32H,1-3,6-7,9-10,16-24H2,(H,33,35)/b25-11-.

What are the key properties of (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide?

(Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide has a molecular weight of 537.70 g/mol, XLogP of 4.88, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-(naphthalen-1-yloxymethyl)-N-(oxan-2-yloxy)-8-[3-(2-oxopyrrolidin-1-yl)propylamino]oct-6-enamide is sourced from PubChem (CID 87226126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).