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

C33H44N4O6 — CID 23840614

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

(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840614) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23840614
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)Nc4ccc(N(CC)CC)cc4)C34CC[C@H]2O4)cc1
• InChI: InChI=1S/C33H44N4O6/c1-4-36(5-2)24-14-10-22(11-15-24)35-31(40)29-33-19-18-26(43-33)27(28(33)32(41)37(29)20-8-7-9-21-38)30(39)34-23-12-16-25(17-13-23)42-6-3/h10-17,26-29,38H,4-9,18-21H2,1-3H3,(H,34,39)(H,35,40)/t26-,27+,28+,29?,33?/m1/s1
• InChIKey: KZFMWZUGWVDWHM-VEZZZBTNSA-N
• XLogP: 4.05
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840614) is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@H]3C(=O)N(CCCCCO)C(C(=O)Nc4ccc(N(CC)CC)cc4)C34CC[C@H]2O4)cc1.

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

The InChIKey is KZFMWZUGWVDWHM-VEZZZBTNSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-4-36(5-2)24-14-10-22(11-15-24)35-31(40)29-33-19-18-26(43-33)27(28(33)32(41)37(29)20-8-7-9-21-38)30(39)34-23-12-16-25(17-13-23)42-6-3/h10-17,26-29,38H,4-9,18-21H2,1-3H3,(H,34,39)(H,35,40)/t26-,27+,28+,29?,33?/m1/s1.

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

(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 592.74 g/mol, XLogP of 4.05, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).