(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol

C24H37N3O3 — CID 59531196

IUPAC(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol
SMILESCCCCCCC1=CC([C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)NN1
InChIInChI=1S/C24H37N3O3/c1-2-3-4-5-8-19-16-21(26-25-19)20(17-27-11-6-7-12-27)24(28)18-9-10-22-23(15-18)30-14-13-29-22/h9-10,15-16,20-21,24-26,28H,2-8,11-14,17H2,1H3/t20-,21?,24+/m0/s1
InChIKeyVVBLZFGFQHTDHB-WRLRJORWSA-N
MW415.58 g/mol
LogP3.53
Rot. Bonds10

About (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol

(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol (PubChem CID 59531196) has the molecular formula C24H37N3O3 and a molecular weight of 415.58 g/mol. Its IUPAC name is (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol
PubChem CID59531196
Molecular FormulaC24H37N3O3
Molecular Weight415.58 g/mol
Exact Mass415.28
IUPAC Name(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol
SMILESCCCCCCC1=CC([C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)NN1
InChIInChI=1S/C24H37N3O3/c1-2-3-4-5-8-19-16-21(26-25-19)20(17-27-11-6-7-12-27)24(28)18-9-10-22-23(15-18)30-14-13-29-22/h9-10,15-16,20-21,24-26,28H,2-8,11-14,17H2,1H3/t20-,21?,24+/m0/s1
InChIKeyVVBLZFGFQHTDHB-WRLRJORWSA-N
XLogP3.53
TPSA65.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The IUPAC name of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol (CID 59531196) is (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol.
What is the SMILES notation for (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The canonical SMILES for (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol is CCCCCCC1=CC([C@H](CN2CCCC2)[C@H](O)c2ccc3c(c2)OCCO3)NN1.
What is the InChIKey of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol?
The InChIKey is VVBLZFGFQHTDHB-WRLRJORWSA-N. The full InChI is InChI=1S/C24H37N3O3/c1-2-3-4-5-8-19-16-21(26-25-19)20(17-27-11-6-7-12-27)24(28)18-9-10-22-23(15-18)30-14-13-29-22/h9-10,15-16,20-21,24-26,28H,2-8,11-14,17H2,1H3/t20-,21?,24+/m0/s1.
What are the key properties of (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol?
(1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol has a molecular weight of 415.58 g/mol, XLogP of 3.53, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(5-hexyl-2,3-dihydro-1H-pyrazol-3-yl)-3-pyrrolidin-1-ylpropan-1-ol is sourced from PubChem (CID 59531196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).