4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide

C33H39N3O5 — CID 118339112

About 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide

4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide (PubChem CID 118339112) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
• PubChem CID: 118339112
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
• SMILES: O=C(NCCCN1CCCC1)/C(=C/c1ccc(C(=O)NOC2CCCCO2)cc1)COc1cccc2ccccc12
• InChI: InChI=1S/C33H39N3O5/c37-32(34-18-8-21-36-19-4-5-20-36)28(24-40-30-12-7-10-26-9-1-2-11-29(26)30)23-25-14-16-27(17-15-25)33(38)35-41-31-13-3-6-22-39-31/h1-2,7,9-12,14-17,23,31H,3-6,8,13,18-22,24H2,(H,34,37)(H,35,38)/b28-23+
• InChIKey: WVPKKDOQDFFKTO-WEMUOSSPSA-N
• XLogP: 5.09
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	5.09
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The IUPAC name of 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide (CID 118339112) is 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide.

What is the SMILES notation for 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The canonical SMILES for 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide is O=C(NCCCN1CCCC1)/C(=C/c1ccc(C(=O)NOC2CCCCO2)cc1)COc1cccc2ccccc12.

What is the InChIKey of 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide?

The InChIKey is WVPKKDOQDFFKTO-WEMUOSSPSA-N. The full InChI is InChI=1S/C33H39N3O5/c37-32(34-18-8-21-36-19-4-5-20-36)28(24-40-30-12-7-10-26-9-1-2-11-29(26)30)23-25-14-16-27(17-15-25)33(38)35-41-31-13-3-6-22-39-31/h1-2,7,9-12,14-17,23,31H,3-6,8,13,18-22,24H2,(H,34,37)(H,35,38)/b28-23+.

What are the key properties of 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide?

4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 557.69 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 118339112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).