(1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

C26H32N2O2 — CID 163770350

About (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide

(1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 163770350) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
• PubChem CID: 163770350
• Molecular Formula: C26H32N2O2
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.25
• IUPAC Name: (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
• SMILES: C=C[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@H]2C1
• InChI: InChI=1S/C26H32N2O2/c1-4-25(30)13-14-26(5-2)21(17-25)9-6-8-19-16-20(11-12-22(19)26)24(29)28-23-10-7-15-27-18(23)3/h4,7,10-12,15-16,21,30H,1,5-6,8-9,13-14,17H2,2-3H3,(H,28,29)/t21-,25+,26+/m0/s1
• InChIKey: MFWJNGUFMRBRKZ-RMUDUWAUSA-N
• XLogP: 5.34
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

The IUPAC name of (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 163770350) is (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide.

What is the SMILES notation for (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

The canonical SMILES for (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is C=C[C@@]1(O)CC[C@@]2(CC)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@H]2C1.

What is the InChIKey of (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

The InChIKey is MFWJNGUFMRBRKZ-RMUDUWAUSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-4-25(30)13-14-26(5-2)21(17-25)9-6-8-19-16-20(11-12-22(19)26)24(29)28-23-10-7-15-27-18(23)3/h4,7,10-12,15-16,21,30H,1,5-6,8-9,13-14,17H2,2-3H3,(H,28,29)/t21-,25+,26+/m0/s1.

What are the key properties of (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide?

(1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 404.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S,13R)-13-ethenyl-1-ethyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 163770350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).