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

C31H32N2O2 — CID 131740520

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

(1R,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 131740520) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (1R,11R,13R)-1-benzyl-13-ethynyl-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,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
• PubChem CID: 131740520
• Molecular Formula: C31H32N2O2
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.25
• IUPAC Name: (1R,11R,13R)-1-benzyl-13-ethynyl-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(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
• InChI: InChI=1S/C31H32N2O2/c1-3-30(35)16-17-31(20-23-9-5-4-6-10-23)26(21-30)12-7-11-24-19-25(14-15-27(24)31)29(34)33-28-13-8-18-32-22(28)2/h1,4-6,8-10,13-15,18-19,26,35H,7,11-12,16-17,20-21H2,2H3,(H,33,34)/t26-,30-,31-/m1/s1
• InChIKey: FMTBJCJHCGSLLQ-SQDLTUCFSA-N
• XLogP: 5.62
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11R,13R)-1-benzyl-13-ethynyl-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,11R,13R)-1-benzyl-13-ethynyl-13-hydroxy-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 131740520) is (1R,11R,13R)-1-benzyl-13-ethynyl-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,11R,13R)-1-benzyl-13-ethynyl-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,11R,13R)-1-benzyl-13-ethynyl-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(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1.

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

The InChIKey is FMTBJCJHCGSLLQ-SQDLTUCFSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-3-30(35)16-17-31(20-23-9-5-4-6-10-23)26(21-30)12-7-11-24-19-25(14-15-27(24)31)29(34)33-28-13-8-18-32-22(28)2/h1,4-6,8-10,13-15,18-19,26,35H,7,11-12,16-17,20-21H2,2H3,(H,33,34)/t26-,30-,31-/m1/s1.

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

(1R,11R,13R)-1-benzyl-13-ethynyl-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 464.61 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,13R)-1-benzyl-13-ethynyl-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 131740520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).