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

C31H36N2O3 — CID 131740518

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

(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (PubChem CID 131740518) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-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,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
• PubChem CID: 131740518
• Molecular Formula: C31H36N2O3
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.27
• IUPAC Name: (1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
• SMILES: COC[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1
• InChI: InChI=1S/C31H36N2O3/c1-22-28(12-7-17-32-22)33-29(34)25-13-14-27-24(18-25)10-6-11-26-20-30(35,21-36-2)15-16-31(26,27)19-23-8-4-3-5-9-23/h3-5,7-9,12-14,17-18,26,35H,6,10-11,15-16,19-21H2,1-2H3,(H,33,34)/t26-,30+,31-/m1/s1
• InChIKey: WTYYBCIYOVPAFG-SATCGAIXSA-N
• XLogP: 5.64
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-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,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide (CID 131740518) is (1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-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,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-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,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is COC[C@]1(O)CC[C@]2(Cc3ccccc3)c3ccc(C(=O)Nc4cccnc4C)cc3CCC[C@@H]2C1.

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

The InChIKey is WTYYBCIYOVPAFG-SATCGAIXSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-22-28(12-7-17-32-22)33-29(34)25-13-14-27-24(18-25)10-6-11-26-20-30(35,21-36-2)15-16-31(26,27)19-23-8-4-3-5-9-23/h3-5,7-9,12-14,17-18,26,35H,6,10-11,15-16,19-21H2,1-2H3,(H,33,34)/t26-,30+,31-/m1/s1.

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

(1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 484.64 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,13S)-1-benzyl-13-hydroxy-13-(methoxymethyl)-N-(2-methyl-3-pyridinyl)tricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 131740518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).