(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide

C31H39N7O3 — CID 59087190

About (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide (PubChem CID 59087190) has the molecular formula C31H39N7O3 and a molecular weight of 557.70 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide
• PubChem CID: 59087190
• Molecular Formula: C31H39N7O3
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.31
• IUPAC Name: (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide
• SMILES: NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)CC1)C1CCCCC1
• InChI: InChI=1S/C31H39N7O3/c32-31(33)35-29(22-9-3-1-4-10-22)30(40)34-20-28(39)38-17-15-21(16-18-38)25-19-26(37-36-25)24-13-7-8-14-27(24)41-23-11-5-2-6-12-23/h2,5-8,11-14,19,21-22,29H,1,3-4,9-10,15-18,20H2,(H,34,40)(H,36,37)(H4,32,33,35)/t29-/m1/s1
• InChIKey: BLYRQBXTRQCZGW-GDLZYMKVSA-N
• XLogP: 3.91
• TPSA: 151.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide?

The IUPAC name of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide (CID 59087190) is (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide.

What is the SMILES notation for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide?

The canonical SMILES for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide is NC(N)=N[C@@H](C(=O)NCC(=O)N1CCC(c2cc(-c3ccccc3Oc3ccccc3)n[nH]2)CC1)C1CCCCC1.

What is the InChIKey of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide?

The InChIKey is BLYRQBXTRQCZGW-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H39N7O3/c32-31(33)35-29(22-9-3-1-4-10-22)30(40)34-20-28(39)38-17-15-21(16-18-38)25-19-26(37-36-25)24-13-7-8-14-27(24)41-23-11-5-2-6-12-23/h2,5-8,11-14,19,21-22,29H,1,3-4,9-10,15-18,20H2,(H,34,40)(H,36,37)(H4,32,33,35)/t29-/m1/s1.

What are the key properties of (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide?

(2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide has a molecular weight of 557.70 g/mol, XLogP of 3.91, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-cyclohexyl-2-(diaminomethylideneamino)-N-[2-oxo-2-[4-[3-(2-phenoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 59087190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).