2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide

C26H50FN7O2 — CID 155150833

About 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide

2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide (PubChem CID 155150833) has the molecular formula C26H50FN7O2 and a molecular weight of 511.73 g/mol. Its IUPAC name is 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide.

Molecular Properties

• Compound Name: 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide
• PubChem CID: 155150833
• Molecular Formula: C26H50FN7O2
• Molecular Weight: 511.73 g/mol
• Exact Mass: 511.40
• IUPAC Name: 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide
• SMILES: CCC(/N=C/C(F)CCC(C)C)C(C(=O)NC1CNCCC1N1CCN(C2COC2)C[C@H]1C)C(N)N
• InChI: InChI=1S/C26H50FN7O2/c1-5-21(31-12-19(27)7-6-17(2)3)24(25(28)29)26(35)32-22-13-30-9-8-23(22)34-11-10-33(14-18(34)4)20-15-36-16-20/h12,17-25,30H,5-11,13-16,28-29H2,1-4H3,(H,32,35)/b31-12+/t18-,19?,21?,22?,23?,24?/m1/s1
• InChIKey: VRZZLEGPWHSFRW-YZLDUFAFSA-N
• XLogP: 0.72
• TPSA: 121.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.73
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide?

The IUPAC name of 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide (CID 155150833) is 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide.

What is the SMILES notation for 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide?

The canonical SMILES for 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide is CCC(/N=C/C(F)CCC(C)C)C(C(=O)NC1CNCCC1N1CCN(C2COC2)C[C@H]1C)C(N)N.

What is the InChIKey of 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide?

The InChIKey is VRZZLEGPWHSFRW-YZLDUFAFSA-N. The full InChI is InChI=1S/C26H50FN7O2/c1-5-21(31-12-19(27)7-6-17(2)3)24(25(28)29)26(35)32-22-13-30-9-8-23(22)34-11-10-33(14-18(34)4)20-15-36-16-20/h12,17-25,30H,5-11,13-16,28-29H2,1-4H3,(H,32,35)/b31-12+/t18-,19?,21?,22?,23?,24?/m1/s1.

What are the key properties of 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide?

2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide has a molecular weight of 511.73 g/mol, XLogP of 0.72, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diaminomethyl)-3-[(2-fluoro-5-methylhexylidene)amino]-N-[4-[(2R)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]piperidin-3-yl]pentanamide is sourced from PubChem (CID 155150833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).