1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate

C33H43N7O7 — CID 70324669

About 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate

1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate (PubChem CID 70324669) has the molecular formula C33H43N7O7 and a molecular weight of 649.75 g/mol. Its IUPAC name is 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate.

Molecular Properties

• Compound Name: 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate
• PubChem CID: 70324669
• Molecular Formula: C33H43N7O7
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.32
• IUPAC Name: 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCCCCON(O)O)n2)cc1
• InChI: InChI=1S/C33H43N7O7/c1-3-4-14-29-34-33(19-8-9-20-33)31(41)38(29)23-25-15-17-26(18-16-25)27-12-6-7-13-28(27)30-35-37-39(36-30)24(2)47-32(42)45-21-10-5-11-22-46-40(43)44/h6-7,12-13,15-18,24,43-44H,3-5,8-11,14,19-23H2,1-2H3
• InChIKey: QKUMNMOAPZJFLZ-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 164.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate?

The IUPAC name of 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate (CID 70324669) is 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate.

What is the SMILES notation for 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate?

The canonical SMILES for 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn(C(C)OC(=O)OCCCCCON(O)O)n2)cc1.

What is the InChIKey of 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate?

The InChIKey is QKUMNMOAPZJFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O7/c1-3-4-14-29-34-33(19-8-9-20-33)31(41)38(29)23-25-15-17-26(18-16-25)27-12-6-7-13-28(27)30-35-37-39(36-30)24(2)47-32(42)45-21-10-5-11-22-46-40(43)44/h6-7,12-13,15-18,24,43-44H,3-5,8-11,14,19-23H2,1-2H3.

What are the key properties of 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate?

1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate has a molecular weight of 649.75 g/mol, XLogP of 6.10, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-2-yl]ethyl 5-(dihydroxyamino)oxypentyl carbonate is sourced from PubChem (CID 70324669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).