(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H37N3O5 — CID 23782572

About (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782572) has the molecular formula C29H37N3O5 and a molecular weight of 507.63 g/mol. Its IUPAC name is (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782572
• Molecular Formula: C29H37N3O5
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.27
• IUPAC Name: (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@@]12CCC3(O1)C(C(=O)Nc1ccc4ccccc4c1)N(CCCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NC
• InChI: InChI=1S/C29H37N3O5/c1-3-28-14-15-29(37-28)23(22(28)25(34)30-2)27(36)32(16-8-4-5-9-17-33)24(29)26(35)31-21-13-12-19-10-6-7-11-20(19)18-21/h6-7,10-13,18,22-24,33H,3-5,8-9,14-17H2,1-2H3,(H,30,34)(H,31,35)/t22-,23+,24?,28+,29?/m1/s1
• InChIKey: KNDWSVULEQCUMA-KAGKWTNMSA-N
• XLogP: 3.23
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782572) is (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@]12CCC3(O1)C(C(=O)Nc1ccc4ccccc4c1)N(CCCCCCO)C(=O)[C@@H]3[C@@H]2C(=O)NC.

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

The InChIKey is KNDWSVULEQCUMA-KAGKWTNMSA-N. The full InChI is InChI=1S/C29H37N3O5/c1-3-28-14-15-29(37-28)23(22(28)25(34)30-2)27(36)32(16-8-4-5-9-17-33)24(29)26(35)31-21-13-12-19-10-6-7-11-20(19)18-21/h6-7,10-13,18,22-24,33H,3-5,8-9,14-17H2,1-2H3,(H,30,34)(H,31,35)/t22-,23+,24?,28+,29?/m1/s1.

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

(5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 507.63 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).