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

C32H37N3O2 — CID 58095607

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

N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (PubChem CID 58095607) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.

Molecular Properties

• Compound Name: N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
• PubChem CID: 58095607
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
• SMILES: CN1CCC(NC(=O)c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)CC1
• InChI: InChI=1S/C32H37N3O2/c1-35-18-15-28(16-19-35)34-31(36)24-6-9-25(10-7-24)32(21-23-5-8-27(32)20-23)26-11-13-30(14-12-26)37-22-29-4-2-3-17-33-29/h2-4,6-7,9-14,17,23,27-28H,5,8,15-16,18-22H2,1H3,(H,34,36)/t23?,27-,32+/m1/s1
• InChIKey: BZUUTYISMJDDAH-GVPUINLPSA-N
• XLogP: 5.59
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide (CID 58095607) is N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide.

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

The canonical SMILES for N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is CN1CCC(NC(=O)c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)CC4CC[C@@H]3C4)cc2)CC1.

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

The InChIKey is BZUUTYISMJDDAH-GVPUINLPSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-35-18-15-28(16-19-35)34-31(36)24-6-9-25(10-7-24)32(21-23-5-8-27(32)20-23)26-11-13-30(14-12-26)37-22-29-4-2-3-17-33-29/h2-4,6-7,9-14,17,23,27-28H,5,8,15-16,18-22H2,1H3,(H,34,36)/t23?,27-,32+/m1/s1.

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

N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide has a molecular weight of 495.67 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide is sourced from PubChem (CID 58095607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).