(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C36H46N4O5 — CID 98180824

About (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98180824) has the molecular formula C36H46N4O5 and a molecular weight of 614.79 g/mol. Its IUPAC name is (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98180824
• Molecular Formula: C36H46N4O5
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.35
• IUPAC Name: (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCCN(CCC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1
• InChI: InChI=1S/C36H46N4O5/c1-3-21-39(22-4-2)23-24-40-32(34(42)38-25-11-7-5-8-12-25)36-20-19-29(45-36)30(31(36)35(40)43)33(41)37-26-15-17-28(18-16-26)44-27-13-9-6-10-14-27/h6,9-10,13-20,25,29-32H,3-5,7-8,11-12,21-24H2,1-2H3,(H,37,41)(H,38,42)/t29-,30+,31-,32+,36+/m1/s1
• InChIKey: VDXHCKMKWHECCU-PWRLTIQESA-N
• XLogP: 5.14
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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 (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98180824) is (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCCN(CCC)CCN1C(=O)[C@H]2[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1.

What is the InChIKey of (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is VDXHCKMKWHECCU-PWRLTIQESA-N. The full InChI is InChI=1S/C36H46N4O5/c1-3-21-39(22-4-2)23-24-40-32(34(42)38-25-11-7-5-8-12-25)36-20-19-29(45-36)30(31(36)35(40)43)33(41)37-26-15-17-28(18-16-26)44-27-13-9-6-10-14-27/h6,9-10,13-20,25,29-32H,3-5,7-8,11-12,21-24H2,1-2H3,(H,37,41)(H,38,42)/t29-,30+,31-,32+,36+/m1/s1.

What are the key properties of (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 614.79 g/mol, XLogP of 5.14, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6R,7R)-2-N-cyclohexyl-3-[2-(dipropylamino)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98180824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).