(5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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

C35H43N3O5 — CID 23924864

About (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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 23924864) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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: 23924864
• Molecular Formula: C35H43N3O5
• Molecular Weight: 585.75 g/mol
• Exact Mass: 585.32
• IUPAC Name: (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@@]1(CC)O3)c1ccccc1
• InChI: InChI=1S/C35H43N3O5/c1-6-19-36(26-13-10-9-11-14-26)31(40)28-29-32(41)38(21-12-22-39)30(35(29)18-17-34(28,8-3)43-35)33(42)37(20-7-2)27-23-24(4)15-16-25(27)5/h6-7,9-11,13-16,23,28-30,39H,1-2,8,12,17-22H2,3-5H3/t28-,29-,30?,34+,35?/m0/s1
• InChIKey: RKBDGJJVGOULKR-WRVVCREOSA-N
• XLogP: 4.58
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.75
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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 23924864) is (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@@]1(CC)O3)c1ccccc1.

What is the InChIKey of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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 RKBDGJJVGOULKR-WRVVCREOSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-6-19-36(26-13-10-9-11-14-26)31(40)28-29-32(41)38(21-12-22-39)30(35(29)18-17-34(28,8-3)43-35)33(42)37(20-7-2)27-23-24(4)15-16-25(27)5/h6-7,9-11,13-16,23,28-30,39H,1-2,8,12,17-22H2,3-5H3/t28-,29-,30?,34+,35?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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,6R,7R)-2-N-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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 585.75 g/mol, XLogP of 4.58, 12 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-(2,5-dimethylphenyl)-7-ethyl-3-(3-hydroxypropyl)-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 23924864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).