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

C30H40ClN3O5 — CID 23782941

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

(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782941) has the molecular formula C30H40ClN3O5 and a molecular weight of 558.12 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782941
• Molecular Formula: C30H40ClN3O5
• Molecular Weight: 558.12 g/mol
• Exact Mass: 557.27
• IUPAC Name: (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@H]1O3
• InChI: InChI=1S/C30H40ClN3O5/c1-4-16-32(17-5-2)27(36)24-23-14-15-30(39-23)25(24)28(37)34(19-8-7-9-20-35)26(30)29(38)33(18-6-3)22-12-10-21(31)11-13-22/h4,6,10-13,23-26,35H,1,3,5,7-9,14-20H2,2H3/t23-,24+,25+,26?,30?/m1/s1
• InChIKey: NJCPGAIMIQVCIL-AZJVQQCOSA-N
• XLogP: 3.82
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.12
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782941) is (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-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)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

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

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

The InChIKey is NJCPGAIMIQVCIL-AZJVQQCOSA-N. The full InChI is InChI=1S/C30H40ClN3O5/c1-4-16-32(17-5-2)27(36)24-23-14-15-30(39-23)25(24)28(37)34(19-8-7-9-20-35)26(30)29(38)33(18-6-3)22-12-10-21(31)11-13-22/h4,6,10-13,23-26,35H,1,3,5,7-9,14-20H2,2H3/t23-,24+,25+,26?,30?/m1/s1.

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

(5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 558.12 g/mol, XLogP of 3.82, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).