29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one

C23H25N9O — CID 155535492

IUPAC29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one
SMILESNc1nc2nc(n1)NCCCNc1c3ccccc3nc3c(cccc13)C(=O)NCCCN2
InChIInChI=1S/C23H25N9O/c24-21-30-22-27-12-4-10-25-18-14-6-1-2-9-17(14)29-19-15(18)7-3-8-16(19)20(33)26-11-5-13-28-23(31-21)32-22/h1-3,6-9,25H,4-5,10-13H2,(H,26,33)(H4,24,27,28,30,31,32)
InChIKeyASJYHQPBXFNMAG-UHFFFAOYSA-N
MW443.52 g/mol
LogP2.61
Rot. Bonds

About 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one

29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one (PubChem CID 155535492) has the molecular formula C23H25N9O and a molecular weight of 443.52 g/mol. Its IUPAC name is 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one.

Molecular Properties

Compound Name29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one
PubChem CID155535492
Molecular FormulaC23H25N9O
Molecular Weight443.52 g/mol
Exact Mass443.22
IUPAC Name29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one
SMILESNc1nc2nc(n1)NCCCNc1c3ccccc3nc3c(cccc13)C(=O)NCCCN2
InChIInChI=1S/C23H25N9O/c24-21-30-22-27-12-4-10-25-18-14-6-1-2-9-17(14)29-19-15(18)7-3-8-16(19)20(33)26-11-5-13-28-23(31-21)32-22/h1-3,6-9,25H,4-5,10-13H2,(H,26,33)(H4,24,27,28,30,31,32)
InChIKeyASJYHQPBXFNMAG-UHFFFAOYSA-N
XLogP2.61
TPSA142.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one?
The IUPAC name of 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one (CID 155535492) is 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one.
What is the SMILES notation for 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one?
The canonical SMILES for 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one is Nc1nc2nc(n1)NCCCNc1c3ccccc3nc3c(cccc13)C(=O)NCCCN2.
What is the InChIKey of 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one?
The InChIKey is ASJYHQPBXFNMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O/c24-21-30-22-27-12-4-10-25-18-14-6-1-2-9-17(14)29-19-15(18)7-3-8-16(19)20(33)26-11-5-13-28-23(31-21)32-22/h1-3,6-9,25H,4-5,10-13H2,(H,26,33)(H4,24,27,28,30,31,32).
What are the key properties of 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one?
29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one has a molecular weight of 443.52 g/mol, XLogP of 2.61, 0 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 29-amino-2,6,14,22,26,28,30,31-octazapentacyclo[25.3.1.07,16.08,13.015,20]hentriaconta-1(31),7(16),8,10,12,14,17,19,27,29-decaen-21-one is sourced from PubChem (CID 155535492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).