(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

C21H26N4O2 — CID 133122620

IUPAC(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCn1ccnc1CN1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H26N4O2/c1-23-9-6-22-19(23)12-25-11-16(15-2-3-17-18(10-15)27-13-26-17)21-20(25)14-4-7-24(21)8-5-14/h2-3,6,9-10,14,16,20-21H,4-5,7-8,11-13H2,1H3/t16-,20+,21+/m1/s1
InChIKeyLZJMGTFXDAQSHQ-CZAAIQMYSA-N
MW366.47 g/mol
LogP2.21
Rot. Bonds3

About (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (PubChem CID 133122620) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.

Molecular Properties

Compound Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
PubChem CID133122620
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
SMILESCn1ccnc1CN1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H26N4O2/c1-23-9-6-22-19(23)12-25-11-16(15-2-3-17-18(10-15)27-13-26-17)21-20(25)14-4-7-24(21)8-5-14/h2-3,6,9-10,14,16,20-21H,4-5,7-8,11-13H2,1H3/t16-,20+,21+/m1/s1
InChIKeyLZJMGTFXDAQSHQ-CZAAIQMYSA-N
XLogP2.21
TPSA42.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2S,3S,6S)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
CID 133122999
2-[[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-1,3-thiazole
CID 56883654
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(5-ethyl-2-pyridinyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133138494
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72903277
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,3-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72857967
5-[[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]-4-methylthiadiazole
CID 56884290
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-(3-methoxypropyl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 56882111
(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-5-[(2,5-difluorophenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 72893247
4-[[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]benzonitrile
CID 133127913
4-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoic acid
CID 56906162
(2S,3S,6S)-5-(1H-benzimidazol-2-ylmethyl)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133115411
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-ethylsulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane
CID 133127753

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The IUPAC name of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane (CID 133122620) is (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane.
What is the SMILES notation for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The canonical SMILES for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is Cn1ccnc1CN1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
The InChIKey is LZJMGTFXDAQSHQ-CZAAIQMYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-23-9-6-22-19(23)12-25-11-16(15-2-3-17-18(10-15)27-13-26-17)21-20(25)14-4-7-24(21)8-5-14/h2-3,6,9-10,14,16,20-21H,4-5,7-8,11-13H2,1H3/t16-,20+,21+/m1/s1.
What are the key properties of (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane?
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane has a molecular weight of 366.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-5-[(1-methylimidazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane is sourced from PubChem (CID 133122620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).