(5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H42N4O6 — CID 23813706

About (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813706) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23813706
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC1CC23O[C@@]1(C)[C@H](C(=O)Nc1ccccc1)[C@H]2C(=O)N(CCCCCO)C3C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C29H42N4O6/c1-20-19-29-23(22(28(20,2)39-29)25(35)31-21-9-5-3-6-10-21)27(37)33(12-7-4-8-16-34)24(29)26(36)30-11-13-32-14-17-38-18-15-32/h3,5-6,9-10,20,22-24,34H,4,7-8,11-19H2,1-2H3,(H,30,36)(H,31,35)/t20?,22-,23-,24?,28+,29?/m0/s1
• InChIKey: JYIPJAXZMCYKAQ-PQUOWWCJSA-N
• XLogP: 1.25
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813706) is (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC1CC23O[C@@]1(C)[C@H](C(=O)Nc1ccccc1)[C@H]2C(=O)N(CCCCCO)C3C(=O)NCCN1CCOCC1.

What is the InChIKey of (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is JYIPJAXZMCYKAQ-PQUOWWCJSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-20-19-29-23(22(28(20,2)39-29)25(35)31-21-9-5-3-6-10-21)27(37)33(12-7-4-8-16-34)24(29)26(36)30-11-13-32-14-17-38-18-15-32/h3,5-6,9-10,20,22-24,34H,4,7-8,11-19H2,1-2H3,(H,30,36)(H,31,35)/t20?,22-,23-,24?,28+,29?/m0/s1.

What are the key properties of (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 542.68 g/mol, XLogP of 1.25, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-3-(5-hydroxypentyl)-7,8-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23813706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).