(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H22N2O4 — CID 133113910

IUPAC(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H22N2O4/c1-19-14-5-4-13(18(19)22)9-20(10-14)17(21)7-3-12-2-6-15-16(8-12)24-11-23-15/h2,6,8,13-14H,3-5,7,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyCURXVDFQSPBGBD-KGLIPLIRSA-N
MW330.38 g/mol
LogP1.43
Rot. Bonds3

About (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133113910) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133113910
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCc1ccc3c(c1)OCO3)C2
InChIInChI=1S/C18H22N2O4/c1-19-14-5-4-13(18(19)22)9-20(10-14)17(21)7-3-12-2-6-15-16(8-12)24-11-23-15/h2,6,8,13-14H,3-5,7,9-11H2,1H3/t13-,14+/m1/s1
InChIKeyCURXVDFQSPBGBD-KGLIPLIRSA-N
XLogP1.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78081792
(1R,5S)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133694
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]imidazolidin-2-one
CID 95591095
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one;1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 158332053
3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
3-(1,3-benzodioxol-5-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 70725317
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110608558

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133113910) is (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)CCc1ccc3c(c1)OCO3)C2.
What is the InChIKey of (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is CURXVDFQSPBGBD-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-19-14-5-4-13(18(19)22)9-20(10-14)17(21)7-3-12-2-6-15-16(8-12)24-11-23-15/h2,6,8,13-14H,3-5,7,9-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 330.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133113910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).