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

C22H24N2O5 — CID 10386049

IUPAC(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2
InChIInChI=1S/C22H24N2O5/c25-21-18-13-16(24(26)27)5-4-15(18)12-19(21)23-8-6-14(7-9-23)17-2-1-3-20-22(17)29-11-10-28-20/h1-5,13-14,19,21,25H,6-12H2/t19-,21-/m1/s1
InChIKeyRWTANMAVZULOKT-TZIWHRDSSA-N
MW396.44 g/mol
LogP3.20
Rot. Bonds3

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

(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol (PubChem CID 10386049) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol
PubChem CID10386049
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2
InChIInChI=1S/C22H24N2O5/c25-21-18-13-16(24(26)27)5-4-15(18)12-19(21)23-8-6-14(7-9-23)17-2-1-3-20-22(17)29-11-10-28-20/h1-5,13-14,19,21,25H,6-12H2/t19-,21-/m1/s1
InChIKeyRWTANMAVZULOKT-TZIWHRDSSA-N
XLogP3.20
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (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) is (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-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)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol is O=[N+]([O-])c1ccc2c(c1)[C@@H](O)[C@H](N1CCC(c3cccc4c3OCCO4)CC1)C2.
What is the InChIKey of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
The InChIKey is RWTANMAVZULOKT-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H24N2O5/c25-21-18-13-16(24(26)27)5-4-15(18)12-19(21)23-8-6-14(7-9-23)17-2-1-3-20-22(17)29-11-10-28-20/h1-5,13-14,19,21,25H,6-12H2/t19-,21-/m1/s1.
What are the key properties of (1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol?
(1R,2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol has a molecular weight of 396.44 g/mol, XLogP of 3.20, 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)piperidin-1-yl]-6-nitro-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 10386049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).