8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide

C33H33N5O2 — CID 123745278

About 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide

8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide (PubChem CID 123745278) has the molecular formula C33H33N5O2 and a molecular weight of 531.66 g/mol. Its IUPAC name is 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

Molecular Properties

• Compound Name: 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• PubChem CID: 123745278
• Molecular Formula: C33H33N5O2
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.26
• IUPAC Name: 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
• SMILES: O=C(Nc1ccc(-c2ccccc2)nc1)C1=NCCCc2ccc(-c3cncc(CN4CCC(O)CC4)c3)cc21
• InChI: InChI=1S/C33H33N5O2/c39-29-12-15-38(16-13-29)22-23-17-27(20-34-19-23)26-9-8-24-7-4-14-35-32(30(24)18-26)33(40)37-28-10-11-31(36-21-28)25-5-2-1-3-6-25/h1-3,5-6,8-11,17-21,29,39H,4,7,12-16,22H2,(H,37,40)
• InChIKey: HZYPAPABQFONIV-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 90.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The IUPAC name of 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide (CID 123745278) is 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide.

What is the SMILES notation for 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The canonical SMILES for 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide is O=C(Nc1ccc(-c2ccccc2)nc1)C1=NCCCc2ccc(-c3cncc(CN4CCC(O)CC4)c3)cc21.

What is the InChIKey of 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

The InChIKey is HZYPAPABQFONIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O2/c39-29-12-15-38(16-13-29)22-23-17-27(20-34-19-23)26-9-8-24-7-4-14-35-32(30(24)18-26)33(40)37-28-10-11-31(36-21-28)25-5-2-1-3-6-25/h1-3,5-6,8-11,17-21,29,39H,4,7,12-16,22H2,(H,37,40).

What are the key properties of 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide?

8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-[(4-hydroxypiperidin-1-yl)methyl]-3-pyridinyl]-N-(6-phenyl-3-pyridinyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide is sourced from PubChem (CID 123745278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).