2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane

C28H40ClN7O5 — CID 142256653

About 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane

2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane (PubChem CID 142256653) has the molecular formula C28H40ClN7O5 and a molecular weight of 590.13 g/mol. Its IUPAC name is 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane.

Molecular Properties

• Compound Name: 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane
• PubChem CID: 142256653
• Molecular Formula: C28H40ClN7O5
• Molecular Weight: 590.13 g/mol
• Exact Mass: 589.28
• IUPAC Name: 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane
• SMILES: C1CCCCCC1.NC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCC(=O)O)cc3Cl)n[nH]2)CC1
• InChI: InChI=1S/C21H26ClN7O5.C7H14/c22-15-7-13(34-11-20(32)33)1-2-14(15)17-8-16(27-28-17)12-3-5-29(6-4-12)19(31)10-25-18(30)9-26-21(23)24;1-2-4-6-7-5-3-1/h1-2,7-8,12H,3-6,9-11H2,(H,25,30)(H,27,28)(H,32,33)(H4,23,24,26);1-7H2
• InChIKey: UJIJYIRTRDJEJT-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 189.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.13
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane?

The IUPAC name of 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane (CID 142256653) is 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane.

What is the SMILES notation for 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane?

The canonical SMILES for 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane is C1CCCCCC1.NC(N)=NCC(=O)NCC(=O)N1CCC(c2cc(-c3ccc(OCC(=O)O)cc3Cl)n[nH]2)CC1.

What is the InChIKey of 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane?

The InChIKey is UJIJYIRTRDJEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN7O5.C7H14/c22-15-7-13(34-11-20(32)33)1-2-14(15)17-8-16(27-28-17)12-3-5-29(6-4-12)19(31)10-25-18(30)9-26-21(23)24;1-2-4-6-7-5-3-1/h1-2,7-8,12H,3-6,9-11H2,(H,25,30)(H,27,28)(H,32,33)(H4,23,24,26);1-7H2.

What are the key properties of 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane?

2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane has a molecular weight of 590.13 g/mol, XLogP of 3.02, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-4-[5-[1-[2-[[2-(diaminomethylideneamino)acetyl]amino]acetyl]piperidin-4-yl]-1H-pyrazol-3-yl]phenoxy]acetic acid;cycloheptane is sourced from PubChem (CID 142256653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).