2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H40Cl2N4O4 — CID 46503914

About 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 46503914) has the molecular formula C30H40Cl2N4O4 and a molecular weight of 591.58 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 46503914
• Molecular Formula: C30H40Cl2N4O4
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.24
• IUPAC Name: 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCN(CCC)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C30H40Cl2N4O4/c1-3-12-35(13-4-2)14-15-36-26(28(38)33-21-8-6-5-7-9-21)30-11-10-23(40-30)24(25(30)29(36)39)27(37)34-22-17-19(31)16-20(32)18-22/h10-11,16-18,21,23-26H,3-9,12-15H2,1-2H3,(H,33,38)(H,34,37)
• InChIKey: WLKMQSPAAJBKTI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 46503914) is 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCN1C(=O)C2C(C(=O)Nc3cc(Cl)cc(Cl)c3)C3C=CC2(O3)C1C(=O)NC1CCCCC1.

What is the InChIKey of 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is WLKMQSPAAJBKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N4O4/c1-3-12-35(13-4-2)14-15-36-26(28(38)33-21-8-6-5-7-9-21)30-11-10-23(40-30)24(25(30)29(36)39)27(37)34-22-17-19(31)16-20(32)18-22/h10-11,16-18,21,23-26H,3-9,12-15H2,1-2H3,(H,33,38)(H,34,37).

What are the key properties of 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 591.58 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 46503914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).