(5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H41N3O5 — CID 23784647

About (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784647) has the molecular formula C31H41N3O5 and a molecular weight of 535.69 g/mol. Its IUPAC name is (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784647
• Molecular Formula: C31H41N3O5
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.30
• IUPAC Name: (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@@]1(C)O3
• InChI: InChI=1S/C31H41N3O5/c1-4-15-32-27(36)24-25-29(38)34(16-9-5-6-10-17-35)26(31(25)19-20(2)30(24,3)39-31)28(37)33-23-14-13-21-11-7-8-12-22(21)18-23/h7-8,11-14,18,20,24-26,35H,4-6,9-10,15-17,19H2,1-3H3,(H,32,36)(H,33,37)/t20?,24-,25-,26?,30+,31?/m0/s1
• InChIKey: HMDBUJIZCRZPMC-HTRZDRRKSA-N
• XLogP: 3.87
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.87
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,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784647) is (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)Nc3ccc4ccccc4c3)C23CC(C)[C@@]1(C)O3.

What is the InChIKey of (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is HMDBUJIZCRZPMC-HTRZDRRKSA-N. The full InChI is InChI=1S/C31H41N3O5/c1-4-15-32-27(36)24-25-29(38)34(16-9-5-6-10-17-35)26(31(25)19-20(2)30(24,3)39-31)28(37)33-23-14-13-21-11-7-8-12-22(21)18-23/h7-8,11-14,18,20,24-26,35H,4-6,9-10,15-17,19H2,1-3H3,(H,32,36)(H,33,37)/t20?,24-,25-,26?,30+,31?/m0/s1.

What are the key properties of (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 535.69 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-(6-hydroxyhexyl)-7,8-dimethyl-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).