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

C40H54N4O5 — CID 23811887

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

(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811887) has the molecular formula C40H54N4O5 and a molecular weight of 670.90 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23811887
• Molecular Formula: C40H54N4O5
• Molecular Weight: 670.90 g/mol
• Exact Mass: 670.41
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C40H54N4O5/c1-6-25-42(29-30-17-13-11-14-18-30)36(46)33-34-37(47)44(27-15-12-16-28-45)35(40(34)24-23-39(33,8-3)49-40)38(48)43(26-7-2)32-21-19-31(20-22-32)41(9-4)10-5/h6-7,11,13-14,17-22,33-35,45H,1-2,8-10,12,15-16,23-29H2,3-5H3/t33-,34-,35?,39+,40?/m0/s1
• InChIKey: UXALIWHESRFISZ-QSOJMGLISA-N
• XLogP: 5.58
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.90
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811887) is (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@@]1(CC)O3.

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

The InChIKey is UXALIWHESRFISZ-QSOJMGLISA-N. The full InChI is InChI=1S/C40H54N4O5/c1-6-25-42(29-30-17-13-11-14-18-30)36(46)33-34-37(47)44(27-15-12-16-28-45)35(40(34)24-23-39(33,8-3)49-40)38(48)43(26-7-2)32-21-19-31(20-22-32)41(9-4)10-5/h6-7,11,13-14,17-22,33-35,45H,1-2,8-10,12,15-16,23-29H2,3-5H3/t33-,34-,35?,39+,40?/m0/s1.

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

(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 670.90 g/mol, XLogP of 5.58, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).