1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine

C9H12N4O2 — CID 165409465

IUPAC1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine
SMILESCNC[C@H]1OCCn2nc3ocnc3c21
InChIInChI=1S/C9H12N4O2/c1-10-4-6-8-7-9(15-5-11-7)12-13(8)2-3-14-6/h5-6,10H,2-4H2,1H3/t6-/m1/s1
InChIKeyYRWVIENFPGGPPF-ZCFIWIBFSA-N
MW208.22 g/mol
LogP0.31
Rot. Bonds2

About 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine

1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine (PubChem CID 165409465) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine
PubChem CID165409465
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine
SMILESCNC[C@H]1OCCn2nc3ocnc3c21
InChIInChI=1S/C9H12N4O2/c1-10-4-6-8-7-9(15-5-11-7)12-13(8)2-3-14-6/h5-6,10H,2-4H2,1H3/t6-/m1/s1
InChIKeyYRWVIENFPGGPPF-ZCFIWIBFSA-N
XLogP0.31
TPSA65.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine?
The IUPAC name of 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine (CID 165409465) is 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine?
The canonical SMILES for 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine is CNC[C@H]1OCCn2nc3ocnc3c21.
What is the InChIKey of 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine?
The InChIKey is YRWVIENFPGGPPF-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-10-4-6-8-7-9(15-5-11-7)12-13(8)2-3-14-6/h5-6,10H,2-4H2,1H3/t6-/m1/s1.
What are the key properties of 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine?
1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine has a molecular weight of 208.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12R)-5,11-dioxa-3,7,8-triazatricyclo[6.4.0.02,6]dodeca-1,3,6-trien-12-yl]-N-methylmethanamine is sourced from PubChem (CID 165409465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).