1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one

C24H34N2O4 — CID 172662584

IUPAC1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C24H34N2O4/c1-25(2)20-10-18-12-26(13-19(18)11-22(20)28-14-17-3-4-17)24(27)8-6-16-5-7-21-23(9-16)30-15-29-21/h5,7,9,17-20,22H,3-4,6,8,10-15H2,1-2H3/t18-,19+,20-,22-/m1/s1
InChIKeyINPJTEYYQJOSMG-XAPVIXHLSA-N
MW414.55 g/mol
LogP2.94
Rot. Bonds7

About 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one

1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one (PubChem CID 172662584) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
PubChem CID172662584
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
SMILESCN(C)[C@@H]1C[C@@H]2CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]2C[C@H]1OCC1CC1
InChIInChI=1S/C24H34N2O4/c1-25(2)20-10-18-12-26(13-19(18)11-22(20)28-14-17-3-4-17)24(27)8-6-16-5-7-21-23(9-16)30-15-29-21/h5,7,9,17-20,22H,3-4,6,8,10-15H2,1-2H3/t18-,19+,20-,22-/m1/s1
InChIKeyINPJTEYYQJOSMG-XAPVIXHLSA-N
XLogP2.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 91778161
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-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482
1-(4-acetylpiperidin-1-yl)-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 112536882
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107224750
2-(1,3-benzodioxol-5-yl)-1-[(3R,6S)-3-(dimethylamino)-6-(hydroxymethyl)azepan-1-yl]ethanone
CID 169422033
3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78081792
(1R,5S)-3-[3-(1,3-benzodioxol-5-yl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133113910
3-(1,3-benzodioxol-5-yl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110608558
[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-amino-1H-pyrazol-5-yl)methanone
CID 172667300
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one
CID 31949439
1,3-benzodioxol-5-yl-[(3R)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]methanone
CID 129357465

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one (CID 172662584) is 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one is CN(C)[C@@H]1C[C@@H]2CN(C(=O)CCc3ccc4c(c3)OCO4)C[C@@H]2C[C@H]1OCC1CC1.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
The InChIKey is INPJTEYYQJOSMG-XAPVIXHLSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-25(2)20-10-18-12-26(13-19(18)11-22(20)28-14-17-3-4-17)24(27)8-6-16-5-7-21-23(9-16)30-15-29-21/h5,7,9,17-20,22H,3-4,6,8,10-15H2,1-2H3/t18-,19+,20-,22-/m1/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one?
1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one has a molecular weight of 414.55 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-(cyclopropylmethoxy)-6-(dimethylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-(1,3-benzodioxol-5-yl)propan-1-one is sourced from PubChem (CID 172662584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).