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

C21H23N3O3 — CID 133127790

IUPAC[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H23N3O3/c25-21(16-2-1-7-22-16)24-11-15(14-3-4-17-18(10-14)27-12-26-17)20-19(24)13-5-8-23(20)9-6-13/h1-4,7,10,13,15,19-20,22H,5-6,8-9,11-12H2/t15-,19+,20+/m1/s1
InChIKeyBZNNRAXCCAFVRH-XPGWFJOJSA-N
MW365.43 g/mol
LogP2.45
Rot. Bonds2

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

[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 133127790) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 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]-(1H-pyrrol-2-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]-(1H-pyrrol-2-yl)methanone
PubChem CID133127790
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H23N3O3/c25-21(16-2-1-7-22-16)24-11-15(14-3-4-17-18(10-14)27-12-26-17)20-19(24)13-5-8-23(20)9-6-13/h1-4,7,10,13,15,19-20,22H,5-6,8-9,11-12H2/t15-,19+,20+/m1/s1
InChIKeyBZNNRAXCCAFVRH-XPGWFJOJSA-N
XLogP2.45
TPSA57.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-fluorophenyl)methanone
CID 72868532
[(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]-(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
[(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
[(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
[(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)-N-propan-2-yl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133121777
1-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133133069
[(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
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 72934422

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]-(1H-pyrrol-2-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]-(1H-pyrrol-2-yl)methanone (CID 133127790) is [(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-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]-(1H-pyrrol-2-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]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1C[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)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is BZNNRAXCCAFVRH-XPGWFJOJSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(16-2-1-7-22-16)24-11-15(14-3-4-17-18(10-14)27-12-26-17)20-19(24)13-5-8-23(20)9-6-13/h1-4,7,10,13,15,19-20,22H,5-6,8-9,11-12H2/t15-,19+,20+/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]-(1H-pyrrol-2-yl)methanone?
[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 365.43 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 133127790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).