(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H34ClN3O5 — CID 23842372

About (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23842372) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-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-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23842372
• Molecular Formula: C29H34ClN3O5
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.22
• IUPAC Name: (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)OC12CC3C
• InChI: InChI=1S/C29H34ClN3O5/c1-17-10-9-13-20(30)23(17)32-26(36)24-29-16-18(2)28(3,38-29)21(25(35)31-19-11-5-4-6-12-19)22(29)27(37)33(24)14-7-8-15-34/h4-6,9-13,18,21-22,24,34H,7-8,14-16H2,1-3H3,(H,31,35)(H,32,36)/t18?,21-,22-,24?,28+,29?/m0/s1
• InChIKey: CXWWCMYYFWTIIY-AXVJQGDXSA-N
• XLogP: 4.01
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-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-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23842372) is (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-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-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-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-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1cccc(Cl)c1NC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@]3(C)OC12CC3C.

What is the InChIKey of (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is CXWWCMYYFWTIIY-AXVJQGDXSA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-17-10-9-13-20(30)23(17)32-26(36)24-29-16-18(2)28(3,38-29)21(25(35)31-19-11-5-4-6-12-19)22(29)27(37)33(24)14-7-8-15-34/h4-6,9-13,18,21-22,24,34H,7-8,14-16H2,1-3H3,(H,31,35)(H,32,36)/t18?,21-,22-,24?,28+,29?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 540.06 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(2-chloro-6-methylphenyl)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23842372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).