(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H45N3O6 — CID 23811543

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811543) has the molecular formula C30H45N3O6 and a molecular weight of 543.71 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23811543
• Molecular Formula: C30H45N3O6
• Molecular Weight: 543.71 g/mol
• Exact Mass: 543.33
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(CC)CCC12O3
• InChI: InChI=1S/C30H45N3O6/c1-4-7-9-18-31-27(36)25-30-17-16-29(5-2,39-30)23(24(30)28(37)33(25)19-10-8-11-20-34)26(35)32-21-12-14-22(15-13-21)38-6-3/h12-15,23-25,34H,4-11,16-20H2,1-3H3,(H,31,36)(H,32,35)/t23-,24+,25?,29+,30?/m1/s1
• InChIKey: BCMVJGWMBBSWKD-FIMFZRJSSA-N
• XLogP: 3.65
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.71
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811543) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(OCC)cc3)[C@]3(CC)CCC12O3.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is BCMVJGWMBBSWKD-FIMFZRJSSA-N. The full InChI is InChI=1S/C30H45N3O6/c1-4-7-9-18-31-27(36)25-30-17-16-29(5-2,39-30)23(24(30)28(37)33(25)19-10-8-11-20-34)26(35)32-21-12-14-22(15-13-21)38-6-3/h12-15,23-25,34H,4-11,16-20H2,1-3H3,(H,31,36)(H,32,35)/t23-,24+,25?,29+,30?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 543.71 g/mol, XLogP of 3.65, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N-pentyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).