1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone

C21H36N4O7 — CID 163117483

IUPAC1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone
SMILESO=C1CCC(=O)NCCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)C1
InChIInChI=1S/C21H36N4O7/c26-17-8-9-18(27)22-12-4-1-2-6-14-24(31)20(29)11-10-19(28)23-13-5-3-7-15-25(32)21(30)16-17/h31-32H,1-16H2,(H,22,27)(H,23,28)
InChIKeyAIFMRORJEYCZHN-UHFFFAOYSA-N
MW456.54 g/mol
LogP0.92
Rot. Bonds

About 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone

1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone (PubChem CID 163117483) has the molecular formula C21H36N4O7 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone.

Molecular Properties

Compound Name1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone
PubChem CID163117483
Molecular FormulaC21H36N4O7
Molecular Weight456.54 g/mol
Exact Mass456.26
IUPAC Name1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone
SMILESO=C1CCC(=O)NCCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)C1
InChIInChI=1S/C21H36N4O7/c26-17-8-9-18(27)22-12-4-1-2-6-14-24(31)20(29)11-10-19(28)23-13-5-3-7-15-25(32)21(30)16-17/h31-32H,1-16H2,(H,22,27)(H,23,28)
InChIKeyAIFMRORJEYCZHN-UHFFFAOYSA-N
XLogP0.92
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Analyze 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone?
The IUPAC name of 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone (CID 163117483) is 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone.
What is the SMILES notation for 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone?
The canonical SMILES for 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone is O=C1CCC(=O)NCCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)C1.
What is the InChIKey of 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone?
The InChIKey is AIFMRORJEYCZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O7/c26-17-8-9-18(27)22-12-4-1-2-6-14-24(31)20(29)11-10-19(28)23-13-5-3-7-15-25(32)21(30)16-17/h31-32H,1-16H2,(H,22,27)(H,23,28).
What are the key properties of 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone?
1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone has a molecular weight of 456.54 g/mol, XLogP of 0.92, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dihydroxy-1,6,12,19-tetrazacyclopentacosane-2,5,13,15,18-pentone is sourced from PubChem (CID 163117483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).