16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

C17H18N4O — CID 18975431

IUPAC16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESCCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21
InChIInChI=1S/C17H18N4O/c1-2-3-8-17(18)12-7-5-4-6-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,22)
InChIKeyVHZMVYYMISOJBA-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.40
Rot. Bonds3

About 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one

16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (PubChem CID 18975431) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.

Molecular Properties

Compound Name16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
PubChem CID18975431
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
SMILESCCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21
InChIInChI=1S/C17H18N4O/c1-2-3-8-17(18)12-7-5-4-6-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,22)
InChIKeyVHZMVYYMISOJBA-UHFFFAOYSA-N
XLogP2.40
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The IUPAC name of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one (CID 18975431) is 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one.
What is the SMILES notation for 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The canonical SMILES for 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is CCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.
What is the InChIKey of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
The InChIKey is VHZMVYYMISOJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-2-3-8-17(18)12-7-5-4-6-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,22).
What are the key properties of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one?
16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one has a molecular weight of 294.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one is sourced from PubChem (CID 18975431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).