[3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine

C34H33N9 — CID 143370985

About [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine

[3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine (PubChem CID 143370985) has the molecular formula C34H33N9 and a molecular weight of 567.70 g/mol. Its IUPAC name is [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine.

Molecular Properties

• Compound Name: [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine
• PubChem CID: 143370985
• Molecular Formula: C34H33N9
• Molecular Weight: 567.70 g/mol
• Exact Mass: 567.29
• IUPAC Name: [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine
• SMILES: NNC1=NC=Cc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc2C1
• InChI: InChI=1S/C34H33N9/c35-40-31-21-27-20-28(24-6-2-1-3-7-24)32(38-29(27)13-17-37-31)25-11-9-23(10-12-25)22-43-18-14-26(15-19-43)33-39-34(42-41-33)30-8-4-5-16-36-30/h1-13,16-17,20,26H,14-15,18-19,21-22,35H2,(H,37,40)(H,39,41,42)
• InChIKey: BSEWBWWCWBPFIH-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 121.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine?

The IUPAC name of [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine (CID 143370985) is [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine.

What is the SMILES notation for [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine?

The canonical SMILES for [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine is NNC1=NC=Cc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc2C1.

What is the InChIKey of [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine?

The InChIKey is BSEWBWWCWBPFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N9/c35-40-31-21-27-20-28(24-6-2-1-3-7-24)32(38-29(27)13-17-37-31)25-11-9-23(10-12-25)22-43-18-14-26(15-19-43)33-39-34(42-41-33)30-8-4-5-16-36-30/h1-13,16-17,20,26H,14-15,18-19,21-22,35H2,(H,37,40)(H,39,41,42).

What are the key properties of [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine?

[3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine has a molecular weight of 567.70 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-phenyl-2-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]-5H-pyrido[2,3-d]azepin-6-yl]hydrazine is sourced from PubChem (CID 143370985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).