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

C13H17N5O — CID 56612388

IUPAC8-amino-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESCCCCCn1[nH]cc2c(N)c3c(=O)[nH]cc3nc21
InChIInChI=1S/C13H17N5O/c1-2-3-4-5-18-12-8(6-16-18)11(14)10-9(17-12)7-15-13(10)19/h6-7,16H,2-5,14H2,1H3,(H,15,19)
InChIKeyAYMLEGSLQXEFHH-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.98
Rot. Bonds4

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

8-amino-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (PubChem CID 56612388) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 8-amino-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-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
PubChem CID56612388
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name8-amino-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESCCCCCn1[nH]cc2c(N)c3c(=O)[nH]cc3nc21
InChIInChI=1S/C13H17N5O/c1-2-3-4-5-18-12-8(6-16-18)11(14)10-9(17-12)7-15-13(10)19/h6-7,16H,2-5,14H2,1H3,(H,15,19)
InChIKeyAYMLEGSLQXEFHH-UHFFFAOYSA-N
XLogP1.98
TPSA92.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 8-amino-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-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (CID 56612388) is 8-amino-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-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-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is CCCCCn1[nH]cc2c(N)c3c(=O)[nH]cc3nc21.
What is the InChIKey of 8-amino-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The InChIKey is AYMLEGSLQXEFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-2-3-4-5-18-12-8(6-16-18)11(14)10-9(17-12)7-15-13(10)19/h6-7,16H,2-5,14H2,1H3,(H,15,19).
What are the key properties of 8-amino-4-pentyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
8-amino-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 259.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-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 56612388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).