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

C36H45N5O5 — CID 100617471

About (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100617471) has the molecular formula C36H45N5O5 and a molecular weight of 627.79 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 100617471
• Molecular Formula: C36H45N5O5
• Molecular Weight: 627.79 g/mol
• Exact Mass: 627.34
• IUPAC Name: (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1
• InChI: InChI=1S/C36H45N5O5/c1-2-39-19-21-40(22-20-39)23-24-41-32(34(43)38-25-9-5-3-6-10-25)36-18-17-29(46-36)30(31(36)35(41)44)33(42)37-26-13-15-28(16-14-26)45-27-11-7-4-8-12-27/h4,7-8,11-18,25,29-32H,2-3,5-6,9-10,19-24H2,1H3,(H,37,42)(H,38,43)/t29-,30-,31-,32+,36+/m1/s1
• InChIKey: FSSDOOXNORRSON-RNBBJCFKSA-N
• XLogP: 3.65
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.79
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100617471) is (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-4-oxo-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN1CCN(CCN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(Oc5ccccc5)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)CC1.

What is the InChIKey of (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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 FSSDOOXNORRSON-RNBBJCFKSA-N. The full InChI is InChI=1S/C36H45N5O5/c1-2-39-19-21-40(22-20-39)23-24-41-32(34(43)38-25-9-5-3-6-10-25)36-18-17-29(46-36)30(31(36)35(41)44)33(42)37-26-13-15-28(16-14-26)45-27-11-7-4-8-12-27/h4,7-8,11-18,25,29-32H,2-3,5-6,9-10,19-24H2,1H3,(H,37,42)(H,38,43)/t29-,30-,31-,32+,36+/m1/s1.

What are the key properties of (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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 627.79 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-2-N-cyclohexyl-3-[2-(4-ethylpiperazin-1-yl)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 100617471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).