N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide

C21H27N3O4 — CID 133123249

IUPACN-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H27N3O4/c1-13(25)22-7-4-19(26)24-11-16(15-2-3-17-18(10-15)28-12-27-17)21-20(24)14-5-8-23(21)9-6-14/h2-3,10,14,16,20-21H,4-9,11-12H2,1H3,(H,22,25)/t16-,20+,21+/m1/s1
InChIKeyJOBWUMKZHCVDSM-CZAAIQMYSA-N
MW385.46 g/mol
LogP1.33
Rot. Bonds4

About N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide

N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide (PubChem CID 133123249) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
PubChem CID133123249
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC NameN-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
SMILESCC(=O)NCCC(=O)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H27N3O4/c1-13(25)22-7-4-19(26)24-11-16(15-2-3-17-18(10-15)28-12-27-17)21-20(24)14-5-8-23(21)9-6-14/h2-3,10,14,16,20-21H,4-9,11-12H2,1H3,(H,22,25)/t16-,20+,21+/m1/s1
InChIKeyJOBWUMKZHCVDSM-CZAAIQMYSA-N
XLogP1.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide with MolForge

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Related Compounds

N-[3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 72899930
(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-[(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
2,2-dimethylpropyl (2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 133114024
3-[2-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 72856865
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
[(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
1-[(2R,3S,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
CID 56884840
1-[(2R,3R,6R)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]cyclopropane-1-carboxamide
CID 56903349
[(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]-(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]-(4-ethenylphenyl)methanone
CID 133131993

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide?
The IUPAC name of N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide (CID 133123249) is N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide.
What is the SMILES notation for N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide?
The canonical SMILES for N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide is CC(=O)NCCC(=O)N1C[C@H](c2ccc3c(c2)OCO3)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide?
The InChIKey is JOBWUMKZHCVDSM-CZAAIQMYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-13(25)22-7-4-19(26)24-11-16(15-2-3-17-18(10-15)28-12-27-17)21-20(24)14-5-8-23(21)9-6-14/h2-3,10,14,16,20-21H,4-9,11-12H2,1H3,(H,22,25)/t16-,20+,21+/m1/s1.
What are the key properties of N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide?
N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide has a molecular weight of 385.46 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide is sourced from PubChem (CID 133123249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).