[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone

C22H26N4O3 — CID 133132797

IUPAC[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cn1
InChIInChI=1S/C22H26N4O3/c1-2-25-11-16(10-23-25)22(27)26-12-17(15-3-4-18-19(9-15)29-13-28-18)21-20(26)14-5-7-24(21)8-6-14/h3-4,9-11,14,17,20-21H,2,5-8,12-13H2,1H3/t17-,20+,21+/m1/s1
InChIKeyPEVJASRJJYKHQN-QMMLZNLJSA-N
MW394.48 g/mol
LogP2.33
Rot. Bonds3

About [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone

[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 133132797) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID133132797
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cn1
InChIInChI=1S/C22H26N4O3/c1-2-25-11-16(10-23-25)22(27)26-12-17(15-3-4-18-19(9-15)29-13-28-18)21-20(26)14-5-7-24(21)8-6-14/h3-4,9-11,14,17,20-21H,2,5-8,12-13H2,1H3/t17-,20+,21+/m1/s1
InChIKeyPEVJASRJJYKHQN-QMMLZNLJSA-N
XLogP2.33
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 133136754
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-fluorophenyl)methanone
CID 133115763
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-fluoro-3-pyridinyl)methanone
CID 133124663
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-fluoro-3-pyridinyl)methanone
CID 72940697
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-thiophen-3-ylmethanone
CID 133123326
[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,3-thiazol-5-yl)methanone
CID 72846330
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(4-ethenylphenyl)methanone
CID 133131993
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 133115741
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2,2-dimethylpropan-1-one
CID 72844680
1,3-benzodioxol-5-yl-[(2S,3S,6S)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133111092
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(3-hydroxy-4-pyridinyl)methanone
CID 133110929
(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone (CID 133132797) is [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cn1.
What is the InChIKey of [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is PEVJASRJJYKHQN-QMMLZNLJSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-25-11-16(10-23-25)22(27)26-12-17(15-3-4-18-19(9-15)29-13-28-18)21-20(26)14-5-7-24(21)8-6-14/h3-4,9-11,14,17,20-21H,2,5-8,12-13H2,1H3/t17-,20+,21+/m1/s1.
What are the key properties of [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone?
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 2.33, 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)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 133132797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).