(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H42ClN3O5 — CID 23784352

About (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784352) has the molecular formula C35H42ClN3O5 and a molecular weight of 620.19 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784352
• Molecular Formula: C35H42ClN3O5
• Molecular Weight: 620.19 g/mol
• Exact Mass: 619.28
• IUPAC Name: (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C)c1ccc(Cl)cc1
• InChI: InChI=1S/C35H42ClN3O5/c1-5-19-37(26-13-9-7-10-14-26)31(41)28-29-32(42)39(21-11-8-12-22-40)30(35(29)23-24(3)34(28,4)44-35)33(43)38(20-6-2)27-17-15-25(36)16-18-27/h5-7,9-10,13-18,24,28-30,40H,1-2,8,11-12,19-23H2,3-4H3/t24?,28-,29+,30?,34+,35?/m1/s1
• InChIKey: VOZJZJBJVAVYLQ-BLSSXUAQSA-N
• XLogP: 5.25
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.19
LogP ≤ 5	5.25
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,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784352) is (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)OC12CC3C)c1ccc(Cl)cc1.

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

The InChIKey is VOZJZJBJVAVYLQ-BLSSXUAQSA-N. The full InChI is InChI=1S/C35H42ClN3O5/c1-5-19-37(26-13-9-7-10-14-26)31(41)28-29-32(42)39(21-11-8-12-22-40)30(35(29)23-24(3)34(28,4)44-35)33(43)38(20-6-2)27-17-15-25(36)16-18-27/h5-7,9-10,13-18,24,28-30,40H,1-2,8,11-12,19-23H2,3-4H3/t24?,28-,29+,30?,34+,35?/m1/s1.

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

(5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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 620.19 g/mol, XLogP of 5.25, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-(4-chlorophenyl)-3-(5-hydroxypentyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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 23784352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).