N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide

C23H48N6O — CID 90382620

IUPACN-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide
SMILESCCCCCCC(=O)NC12CCCCCCC(N)(CNCCNC1)CNCCNC2
InChIInChI=1S/C23H48N6O/c1-2-3-4-7-10-21(30)29-23-12-9-6-5-8-11-22(24,17-25-13-15-27-19-23)18-26-14-16-28-20-23/h25-28H,2-20,24H2,1H3,(H,29,30)
InChIKeyIQDOYHZXFCPIDA-UHFFFAOYSA-N
MW424.68 g/mol
LogP1.24
Rot. Bonds6

About N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide

N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide (PubChem CID 90382620) has the molecular formula C23H48N6O and a molecular weight of 424.68 g/mol. Its IUPAC name is N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide.

Molecular Properties

Compound NameN-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide
PubChem CID90382620
Molecular FormulaC23H48N6O
Molecular Weight424.68 g/mol
Exact Mass424.39
IUPAC NameN-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide
SMILESCCCCCCC(=O)NC12CCCCCCC(N)(CNCCNC1)CNCCNC2
InChIInChI=1S/C23H48N6O/c1-2-3-4-7-10-21(30)29-23-12-9-6-5-8-11-22(24,17-25-13-15-27-19-23)18-26-14-16-28-20-23/h25-28H,2-20,24H2,1H3,(H,29,30)
InChIKeyIQDOYHZXFCPIDA-UHFFFAOYSA-N
XLogP1.24
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide?
The IUPAC name of N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide (CID 90382620) is N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide.
What is the SMILES notation for N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide?
The canonical SMILES for N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide is CCCCCCC(=O)NC12CCCCCCC(N)(CNCCNC1)CNCCNC2.
What is the InChIKey of N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide?
The InChIKey is IQDOYHZXFCPIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N6O/c1-2-3-4-7-10-21(30)29-23-12-9-6-5-8-11-22(24,17-25-13-15-27-19-23)18-26-14-16-28-20-23/h25-28H,2-20,24H2,1H3,(H,29,30).
What are the key properties of N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide?
N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide has a molecular weight of 424.68 g/mol, XLogP of 1.24, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-amino-3,6,10,13-tetrazabicyclo[6.6.6]icosan-1-yl)heptanamide is sourced from PubChem (CID 90382620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).