N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide

C31H29N3O2 — CID 66864244

About N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide

N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 66864244) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

• Compound Name: N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
• PubChem CID: 66864244
• Molecular Formula: C31H29N3O2
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.23
• IUPAC Name: N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
• SMILES: O=C(Nc1cccnc1)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)C[C@@H]3CC[C@H]2C3)cc1
• InChI: InChI=1S/C31H29N3O2/c35-30(34-27-5-3-16-32-20-27)23-7-10-24(11-8-23)31(19-22-6-9-26(31)18-22)25-12-14-29(15-13-25)36-21-28-4-1-2-17-33-28/h1-5,7-8,10-17,20,22,26H,6,9,18-19,21H2,(H,34,35)/t22-,26+,31+/m1/s1
• InChIKey: JWHTWVKLWLKAIM-YNSKKZRUSA-N
• XLogP: 6.41
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?

The IUPAC name of N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (CID 66864244) is N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.

What is the SMILES notation for N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?

The canonical SMILES for N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is O=C(Nc1cccnc1)c1ccc([C@]2(c3ccc(OCc4ccccn4)cc3)C[C@@H]3CC[C@H]2C3)cc1.

What is the InChIKey of N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?

The InChIKey is JWHTWVKLWLKAIM-YNSKKZRUSA-N. The full InChI is InChI=1S/C31H29N3O2/c35-30(34-27-5-3-16-32-20-27)23-7-10-24(11-8-23)31(19-22-6-9-26(31)18-22)25-12-14-29(15-13-25)36-21-28-4-1-2-17-33-28/h1-5,7-8,10-17,20,22,26H,6,9,18-19,21H2,(H,34,35)/t22-,26+,31+/m1/s1.

What are the key properties of N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide?

N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 475.59 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-pyridin-3-yl-4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 66864244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).