8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one

C17H23N5O — CID 56610531

IUPAC8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCCn1cc2nc3c(c[nH]n3CCCCC)c(N)c2c1=O
InChIInChI=1S/C17H23N5O/c1-3-5-7-9-22-16-12(10-19-22)15(18)14-13(20-16)11-21(17(14)23)8-6-4-2/h4,10-11,19H,2-3,5-9,18H2,1H3
InChIKeyBRLIKDZEZNKPOR-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.03
Rot. Bonds7

About 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one

8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (PubChem CID 56610531) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one.

Molecular Properties

Compound Name8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
PubChem CID56610531
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCCn1cc2nc3c(c[nH]n3CCCCC)c(N)c2c1=O
InChIInChI=1S/C17H23N5O/c1-3-5-7-9-22-16-12(10-19-22)15(18)14-13(20-16)11-21(17(14)23)8-6-4-2/h4,10-11,19H,2-3,5-9,18H2,1H3
InChIKeyBRLIKDZEZNKPOR-UHFFFAOYSA-N
XLogP3.03
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The IUPAC name of 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (CID 56610531) is 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one.
What is the SMILES notation for 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The canonical SMILES for 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is C=CCCn1cc2nc3c(c[nH]n3CCCCC)c(N)c2c1=O.
What is the InChIKey of 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The InChIKey is BRLIKDZEZNKPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-3-5-7-9-22-16-12(10-19-22)15(18)14-13(20-16)11-21(17(14)23)8-6-4-2/h4,10-11,19H,2-3,5-9,18H2,1H3.
What are the key properties of 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one has a molecular weight of 313.41 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-11-but-3-enyl-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is sourced from PubChem (CID 56610531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).