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

C32H42N4O5 — CID 23980658

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

(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980658) has the molecular formula C32H42N4O5 and a molecular weight of 562.71 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-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)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980658
• Molecular Formula: C32H42N4O5
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.32
• IUPAC Name: (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(CC)CCC23O4)cc1
• InChI: InChI=1S/C32H42N4O5/c1-4-31-18-19-32(41-31)26(25(31)28(38)33-22-12-8-7-9-13-22)30(40)36(20-10-11-21-37)27(32)29(39)34-23-14-16-24(17-15-23)35(5-2)6-3/h7-9,12-17,25-27,37H,4-6,10-11,18-21H2,1-3H3,(H,33,38)(H,34,39)/t25-,26-,27?,31+,32?/m0/s1
• InChIKey: DRHKSDDJXHSKLA-OFFCGTLFSA-N
• XLogP: 4.04
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-7-ethyl-3-(4-hydroxybutyl)-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)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980658) is (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-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)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-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)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCCO)C(=O)[C@@H]3[C@@H](C(=O)Nc4ccccc4)[C@@]4(CC)CCC23O4)cc1.

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

The InChIKey is DRHKSDDJXHSKLA-OFFCGTLFSA-N. The full InChI is InChI=1S/C32H42N4O5/c1-4-31-18-19-32(41-31)26(25(31)28(38)33-22-12-8-7-9-13-22)30(40)36(20-10-11-21-37)27(32)29(39)34-23-14-16-24(17-15-23)35(5-2)6-3/h7-9,12-17,25-27,37H,4-6,10-11,18-21H2,1-3H3,(H,33,38)(H,34,39)/t25-,26-,27?,31+,32?/m0/s1.

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

(5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 562.71 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).