2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine

C33H37N3O2 — CID 101158458

About 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine

2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine (PubChem CID 101158458) has the molecular formula C33H37N3O2 and a molecular weight of 507.68 g/mol. Its IUPAC name is 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine.

Molecular Properties

• Compound Name: 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine
• PubChem CID: 101158458
• Molecular Formula: C33H37N3O2
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.29
• IUPAC Name: 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine
• SMILES: COC(c1ccccn1)(c1cccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)n1)c1cccc(-c2ccccc2)n1
• InChI: InChI=1S/C33H37N3O2/c1-23(2)26-20-19-24(3)22-28(26)38-32-18-11-17-31(36-32)33(37-4,29-15-8-9-21-34-29)30-16-10-14-27(35-30)25-12-6-5-7-13-25/h5-18,21,23-24,26,28H,19-20,22H2,1-4H3/t24-,26+,28-,33?/m1/s1
• InChIKey: FCLZTTRWOWBDGE-KIXNMUBOSA-N
• XLogP: 7.32
• TPSA: 57.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.68
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine?

The IUPAC name of 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine (CID 101158458) is 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine.

What is the SMILES notation for 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine?

The canonical SMILES for 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine is COC(c1ccccn1)(c1cccc(O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)n1)c1cccc(-c2ccccc2)n1.

What is the InChIKey of 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine?

The InChIKey is FCLZTTRWOWBDGE-KIXNMUBOSA-N. The full InChI is InChI=1S/C33H37N3O2/c1-23(2)26-20-19-24(3)22-28(26)38-32-18-11-17-31(36-32)33(37-4,29-15-8-9-21-34-29)30-16-10-14-27(35-30)25-12-6-5-7-13-25/h5-18,21,23-24,26,28H,19-20,22H2,1-4H3/t24-,26+,28-,33?/m1/s1.

What are the key properties of 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine?

2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine has a molecular weight of 507.68 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methoxy-[6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-pyridinyl]-pyridin-2-ylmethyl]-6-phenylpyridine is sourced from PubChem (CID 101158458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).