6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide

C29H35N3O6 — CID 4687231

About 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide

6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide (PubChem CID 4687231) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
• PubChem CID: 4687231
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
• SMILES: O=C1CCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC(C(=O)Nc2ccc3ccccc3c2)CO1
• InChI: InChI=1S/C29H35N3O6/c33-18-24-11-7-15-32(24)26(34)17-22-10-3-1-2-4-12-27(35)38-19-25(31-28(22)36)29(37)30-23-14-13-20-8-5-6-9-21(20)16-23/h1,3,5-6,8-9,13-14,16,22,24-25,33H,2,4,7,10-12,15,17-19H2,(H,30,37)(H,31,36)
• InChIKey: RNRFRIYOXWJQTJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

The IUPAC name of 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide (CID 4687231) is 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide.

What is the SMILES notation for 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

The canonical SMILES for 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide is O=C1CCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC(C(=O)Nc2ccc3ccccc3c2)CO1.

What is the InChIKey of 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

The InChIKey is RNRFRIYOXWJQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6/c33-18-24-11-7-15-32(24)26(34)17-22-10-3-1-2-4-12-27(35)38-19-25(31-28(22)36)29(37)30-23-14-13-20-8-5-6-9-21(20)16-23/h1,3,5-6,8-9,13-14,16,22,24-25,33H,2,4,7,10-12,15,17-19H2,(H,30,37)(H,31,36).

What are the key properties of 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide?

6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide is sourced from PubChem (CID 4687231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).