(4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

C12H19N3O — CID 118287830

IUPAC(4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCOC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21
InChIInChI=1S/C12H19N3O/c1-15-12-6-4-9-8(10(9)7-16-2)3-5-11(12)13-14-15/h8-10H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyKOPZBKRMWSBROV-AEJSXWLSSA-N
MW221.30 g/mol
LogP1.20
Rot. Bonds2

About (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene

(4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (PubChem CID 118287830) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.

Molecular Properties

Compound Name(4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
PubChem CID118287830
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene
SMILESCOC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21
InChIInChI=1S/C12H19N3O/c1-15-12-6-4-9-8(10(9)7-16-2)3-5-11(12)13-14-15/h8-10H,3-7H2,1-2H3/t8-,9+,10-/m0/s1
InChIKeyKOPZBKRMWSBROV-AEJSXWLSSA-N
XLogP1.20
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The IUPAC name of (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene (CID 118287830) is (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene.
What is the SMILES notation for (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The canonical SMILES for (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is COC[C@@H]1[C@@H]2CCc3c(nnn3C)CC[C@@H]21.
What is the InChIKey of (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
The InChIKey is KOPZBKRMWSBROV-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H19N3O/c1-15-12-6-4-9-8(10(9)7-16-2)3-5-11(12)13-14-15/h8-10H,3-7H2,1-2H3/t8-,9+,10-/m0/s1.
What are the key properties of (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene?
(4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene has a molecular weight of 221.30 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-5-(methoxymethyl)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-diene is sourced from PubChem (CID 118287830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).