1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one

C17H16N4O — CID 10062914

IUPAC1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
SMILESCN1CCCC12c1ccccc1-c1[nH]c(=O)c3nccn3c12
InChIInChI=1S/C17H16N4O/c1-20-9-4-7-17(20)12-6-3-2-5-11(12)13-14(17)21-10-8-18-15(21)16(22)19-13/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,19,22)
InChIKeyPRRDAGLZCPRXTP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.97
Rot. Bonds

About 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one

1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one (PubChem CID 10062914) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one.

Molecular Properties

Compound Name1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
PubChem CID10062914
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
SMILESCN1CCCC12c1ccccc1-c1[nH]c(=O)c3nccn3c12
InChIInChI=1S/C17H16N4O/c1-20-9-4-7-17(20)12-6-3-2-5-11(12)13-14(17)21-10-8-18-15(21)16(22)19-13/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,19,22)
InChIKeyPRRDAGLZCPRXTP-UHFFFAOYSA-N
XLogP1.97
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one?
The IUPAC name of 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one (CID 10062914) is 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one.
What is the SMILES notation for 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one?
The canonical SMILES for 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one is CN1CCCC12c1ccccc1-c1[nH]c(=O)c3nccn3c12.
What is the InChIKey of 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one?
The InChIKey is PRRDAGLZCPRXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-20-9-4-7-17(20)12-6-3-2-5-11(12)13-14(17)21-10-8-18-15(21)16(22)19-13/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,19,22).
What are the key properties of 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one?
1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one has a molecular weight of 292.34 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one is sourced from PubChem (CID 10062914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).