4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine

C29H39N7 — CID 130451134

About 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine

4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine (PubChem CID 130451134) has the molecular formula C29H39N7 and a molecular weight of 485.68 g/mol. Its IUPAC name is 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine.

Molecular Properties

• Compound Name: 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine
• PubChem CID: 130451134
• Molecular Formula: C29H39N7
• Molecular Weight: 485.68 g/mol
• Exact Mass: 485.33
• IUPAC Name: 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine
• SMILES: NCc1cccc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2cc(N)nc(NN)c2N)c1
• InChI: InChI=1S/C29H39N7/c30-19-20-5-4-6-21(17-20)23(24-18-25(31)35-27(36-33)26(24)32)9-16-34-29-13-10-28(11-14-29,12-15-29)22-7-2-1-3-8-22/h1-8,17-18,23,34H,9-16,19,30,32-33H2,(H3,31,35,36)
• InChIKey: YJPLBIWTTAMWIU-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 141.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.68
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine?

The IUPAC name of 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine (CID 130451134) is 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine.

What is the SMILES notation for 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine?

The canonical SMILES for 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine is NCc1cccc(C(CCNC23CCC(c4ccccc4)(CC2)CC3)c2cc(N)nc(NN)c2N)c1.

What is the InChIKey of 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine?

The InChIKey is YJPLBIWTTAMWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7/c30-19-20-5-4-6-21(17-20)23(24-18-25(31)35-27(36-33)26(24)32)9-16-34-29-13-10-28(11-14-29,12-15-29)22-7-2-1-3-8-22/h1-8,17-18,23,34H,9-16,19,30,32-33H2,(H3,31,35,36).

What are the key properties of 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine?

4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine has a molecular weight of 485.68 g/mol, XLogP of 4.15, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-(aminomethyl)phenyl]-3-[(4-phenyl-1-bicyclo[2.2.2]octanyl)amino]propyl]-6-hydrazinylpyridine-2,5-diamine is sourced from PubChem (CID 130451134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).