[(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

C23H25N3O3 — CID 133136754

IUPAC[(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
SMILESCc1ccc(C(=O)N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cn1
InChIInChI=1S/C23H25N3O3/c1-14-2-3-17(11-24-14)23(27)26-12-18(16-4-5-19-20(10-16)29-13-28-19)22-21(26)15-6-8-25(22)9-7-15/h2-5,10-11,15,18,21-22H,6-9,12-13H2,1H3/t18-,21+,22+/m1/s1
InChIKeyOWQNCUZQOVYFPU-COPCDDAFSA-N
MW391.47 g/mol
LogP2.82
Rot. Bonds2

About [(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

[(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 (PubChem CID 133136754) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 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]-(6-methyl-3-pyridinyl)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]-(6-methyl-3-pyridinyl)methanone
PubChem CID133136754
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2C[C@H](c3ccc4c(c3)OCO4)[C@H]3[C@@H]2C2CCN3CC2)cn1
InChIInChI=1S/C23H25N3O3/c1-14-2-3-17(11-24-14)23(27)26-12-18(16-4-5-19-20(10-16)29-13-28-19)22-21(26)15-6-8-25(22)9-7-15/h2-5,10-11,15,18,21-22H,6-9,12-13H2,1H3/t18-,21+,22+/m1/s1
InChIKeyOWQNCUZQOVYFPU-COPCDDAFSA-N
XLogP2.82
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(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]-(2-methyl-3-pyridinyl)methanone
CID 133133903
[(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
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
[(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]-(1-ethylpyrazol-4-yl)methanone
CID 133132797
[(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
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
[(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
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

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]-(6-methyl-3-pyridinyl)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]-(6-methyl-3-pyridinyl)methanone (CID 133136754) is [(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.
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]-(6-methyl-3-pyridinyl)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]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(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]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is OWQNCUZQOVYFPU-COPCDDAFSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-14-2-3-17(11-24-14)23(27)26-12-18(16-4-5-19-20(10-16)29-13-28-19)22-21(26)15-6-8-25(22)9-7-15/h2-5,10-11,15,18,21-22H,6-9,12-13H2,1H3/t18-,21+,22+/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]-(6-methyl-3-pyridinyl)methanone?
[(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 has a molecular weight of 391.47 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 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]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 133136754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).