(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol

C22H26N2O4 — CID 10992584

IUPAC(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol
SMILESCOc1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIInChI=1S/C22H26N2O4/c1-26-16-6-5-15-13-19(21(25)17(15)14-16)24-9-7-23(8-10-24)18-3-2-4-20-22(18)28-12-11-27-20/h2-6,14,19,21,25H,7-13H2,1H3/t19-,21-/m1/s1
InChIKeyNGAGLDAKVNKYJX-TZIWHRDSSA-N
MW382.46 g/mol
LogP2.25
Rot. Bonds3

About (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol

(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol (PubChem CID 10992584) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol
PubChem CID10992584
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol
SMILESCOc1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIInChI=1S/C22H26N2O4/c1-26-16-6-5-15-13-19(21(25)17(15)14-16)24-9-7-23(8-10-24)18-3-2-4-20-22(18)28-12-11-27-20/h2-6,14,19,21,25H,7-13H2,1H3/t19-,21-/m1/s1
InChIKeyNGAGLDAKVNKYJX-TZIWHRDSSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol (CID 10992584) is (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol is COc1ccc2c(c1)[C@@H](O)[C@H](N1CCN(c3cccc4c3OCCO4)CC1)C2.
What is the InChIKey of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol?
The InChIKey is NGAGLDAKVNKYJX-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-26-16-6-5-15-13-19(21(25)17(15)14-16)24-9-7-23(8-10-24)18-3-2-4-20-22(18)28-12-11-27-20/h2-6,14,19,21,25H,7-13H2,1H3/t19-,21-/m1/s1.
What are the key properties of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol?
(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-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,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]-6-methoxy-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 10992584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).