(1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol

C22H26N2O4 — CID 15860119

IUPAC(1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol
SMILESCOc1ccc2c(c1)C[C@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O
InChIInChI=1S/C22H26N2O4/c1-26-16-5-6-17-15(13-16)14-19(21(17)25)24-9-7-23(8-10-24)18-3-2-4-20-22(18)28-12-11-27-20/h2-6,13,19,21,25H,7-12,14H2,1H3/t19-,21+/m0/s1
InChIKeyGMBUBVLUQFAQMU-PZJWPPBQSA-N
MW382.46 g/mol
LogP2.25
Rot. Bonds3

About (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol

(1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol (PubChem CID 15860119) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol
PubChem CID15860119
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol
SMILESCOc1ccc2c(c1)C[C@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O
InChIInChI=1S/C22H26N2O4/c1-26-16-5-6-17-15(13-16)14-19(21(17)25)24-9-7-23(8-10-24)18-3-2-4-20-22(18)28-12-11-27-20/h2-6,13,19,21,25H,7-12,14H2,1H3/t19-,21+/m0/s1
InChIKeyGMBUBVLUQFAQMU-PZJWPPBQSA-N
XLogP2.25
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 10948660
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(5-methoxy-2,3-dihydro-1H-inden-2-yl)piperazine
CID 59144709
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(5-fluoro-2,3-dihydro-1H-inden-2-yl)piperazine;bis(1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(5-methoxy-2,3-dihydro-1H-inden-2-yl)piperazine);1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(5-nitro-2,3-dihydro-1H-inden-2-yl)piperazine;2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-2,3-dihydro-1H-inden-1-ol;2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol;2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 162017558
(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-5-methyl-2,3-dihydro-1H-inden-1-ol
CID 10861457
6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 21439796
(1S,2R)-2-[[1-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-4-yl]amino]-2,3-dihydro-1H-inden-1-ol
CID 70105865
(1S,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-fluoro-2,3-dihydro-1H-inden-1-ol
CID 101155329
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
4-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,1-dihydroxy-1,4-thiazinane
CID 174913050
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 10386049
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-(5-methyl-2,3-dihydro-1H-inden-2-yl)piperidin-4-amine
CID 15839981

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol (CID 15860119) is (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol is COc1ccc2c(c1)C[C@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O.
What is the InChIKey of (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol?
The InChIKey is GMBUBVLUQFAQMU-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-26-16-5-6-17-15(13-16)14-19(21(17)25)24-9-7-23(8-10-24)18-3-2-4-20-22(18)28-12-11-27-20/h2-6,13,19,21,25H,7-12,14H2,1H3/t19-,21+/m0/s1.
What are the key properties of (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol?
(1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol has a molecular weight of 382.46 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-5-methoxy-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 15860119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).