(3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene

C10H15N3O4 — CID 134858120

IUPAC(3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene
SMILESCO[C@H]1O[C@@H]2Cn3nncc3CO[C@@H]2[C@H]1OC
InChIInChI=1S/C10H15N3O4/c1-14-9-8-7(17-10(9)15-2)4-13-6(5-16-8)3-11-12-13/h3,7-10H,4-5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyNRSSFSVHYIMLAY-RGOKHQFPSA-N
MW241.25 g/mol
LogP-0.44
Rot. Bonds2

About (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene

(3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene (PubChem CID 134858120) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene.

Molecular Properties

Compound Name(3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene
PubChem CID134858120
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name(3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene
SMILESCO[C@H]1O[C@@H]2Cn3nncc3CO[C@@H]2[C@H]1OC
InChIInChI=1S/C10H15N3O4/c1-14-9-8-7(17-10(9)15-2)4-13-6(5-16-8)3-11-12-13/h3,7-10H,4-5H2,1-2H3/t7-,8+,9-,10+/m1/s1
InChIKeyNRSSFSVHYIMLAY-RGOKHQFPSA-N
XLogP-0.44
TPSA67.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene?
The IUPAC name of (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene (CID 134858120) is (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene.
What is the SMILES notation for (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene?
The canonical SMILES for (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene is CO[C@H]1O[C@@H]2Cn3nncc3CO[C@@H]2[C@H]1OC.
What is the InChIKey of (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene?
The InChIKey is NRSSFSVHYIMLAY-RGOKHQFPSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-14-9-8-7(17-10(9)15-2)4-13-6(5-16-8)3-11-12-13/h3,7-10H,4-5H2,1-2H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene?
(3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene has a molecular weight of 241.25 g/mol, XLogP of -0.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7S)-5,6-dimethoxy-4,8-dioxa-1,12,13-triazatricyclo[8.3.0.03,7]trideca-10,12-diene is sourced from PubChem (CID 134858120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).