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

C16H21N5O — CID 56609935

IUPAC8-amino-4-pentyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCn1cc2nc3c(c[nH]n3CCCCC)c(N)c2c1=O
InChIInChI=1S/C16H21N5O/c1-3-5-6-8-21-15-11(9-18-21)14(17)13-12(19-15)10-20(7-4-2)16(13)22/h4,9-10,18H,2-3,5-8,17H2,1H3
InChIKeyWXDMFFUJGNAJAE-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.64
Rot. Bonds6

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

8-amino-4-pentyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (PubChem CID 56609935) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 8-amino-4-pentyl-11-prop-2-enyl-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-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
PubChem CID56609935
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name8-amino-4-pentyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one
SMILESC=CCn1cc2nc3c(c[nH]n3CCCCC)c(N)c2c1=O
InChIInChI=1S/C16H21N5O/c1-3-5-6-8-21-15-11(9-18-21)14(17)13-12(19-15)10-20(7-4-2)16(13)22/h4,9-10,18H,2-3,5-8,17H2,1H3
InChIKeyWXDMFFUJGNAJAE-UHFFFAOYSA-N
XLogP2.64
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.64
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-4-pentyl-11-prop-2-enyl-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-4-pentyl-11-prop-2-enyl-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-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one (CID 56609935) is 8-amino-4-pentyl-11-prop-2-enyl-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-11-prop-2-enyl-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-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is C=CCn1cc2nc3c(c[nH]n3CCCCC)c(N)c2c1=O.
What is the InChIKey of 8-amino-4-pentyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
The InChIKey is WXDMFFUJGNAJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-3-5-6-8-21-15-11(9-18-21)14(17)13-12(19-15)10-20(7-4-2)16(13)22/h4,9-10,18H,2-3,5-8,17H2,1H3.
What are the key properties of 8-amino-4-pentyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one?
8-amino-4-pentyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one has a molecular weight of 299.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-pentyl-11-prop-2-enyl-2,4,5,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,6,8-tetraen-10-one is sourced from PubChem (CID 56609935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).