(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

C16H19N3O2 — CID 124758819

IUPAC(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCN1N=C2C3CCN(CC3)[C@H]2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O2/c1-18-15(11-2-3-12-13(8-11)21-9-20-12)16-14(17-18)10-4-6-19(16)7-5-10/h2-3,8,10,15-16H,4-7,9H2,1H3/t15-,16-/m1/s1
InChIKeyZRLAKDQKFWWAAZ-HZPDHXFCSA-N
MW285.35 g/mol
LogP1.85
Rot. Bonds1

About (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene

(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (PubChem CID 124758819) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.

Molecular Properties

Compound Name(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
PubChem CID124758819
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene
SMILESCN1N=C2C3CCN(CC3)[C@H]2[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H19N3O2/c1-18-15(11-2-3-12-13(8-11)21-9-20-12)16-14(17-18)10-4-6-19(16)7-5-10/h2-3,8,10,15-16H,4-7,9H2,1H3/t15-,16-/m1/s1
InChIKeyZRLAKDQKFWWAAZ-HZPDHXFCSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
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CID 10466953
1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 162332016
3-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propanoic acid
CID 94700040
4-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]sulfonyl-1-methylimidazole
CID 91630785
2-(1,3-benzodioxol-5-yl)-1-methylpiperazine
CID 70977935
5-(oxolan-2-yl)-1,3-benzodioxole
CID 10035471
2-[3-(1,3-benzodioxol-5-yl)-1-methylpyrrolidin-2-yl]ethanamine
CID 82623042
[4-(1,3-benzodioxol-5-yl)-1-methylpiperidin-3-yl]methanamine
CID 82623063
(3R,4R)-3-amino-1,4-bis(1,3-benzodioxol-5-yl)azetidin-2-one
CID 124503701
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
5-[(1R,2R)-2-methylcyclohexyl]-1,3-benzodioxole
CID 50930797

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The IUPAC name of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene (CID 124758819) is (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene.
What is the SMILES notation for (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The canonical SMILES for (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is CN1N=C2C3CCN(CC3)[C@H]2[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
The InChIKey is ZRLAKDQKFWWAAZ-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-18-15(11-2-3-12-13(8-11)21-9-20-12)16-14(17-18)10-4-6-19(16)7-5-10/h2-3,8,10,15-16H,4-7,9H2,1H3/t15-,16-/m1/s1.
What are the key properties of (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene?
(2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene has a molecular weight of 285.35 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(1,3-benzodioxol-5-yl)-4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-ene is sourced from PubChem (CID 124758819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).