6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol

C20H21NO5 — CID 339888

IUPAC6-[1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESC1CCN(CC1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4O)OCO5
InChIInChI=1S/C20H21NO5/c22-15-10-19-18(25-12-26-19)9-14(15)20(21-6-2-1-3-7-21)13-4-5-16-17(8-13)24-11-23-16/h4-5,8-10,20,22H,1-3,6-7,11-12H2
InChIKeyHABRLAIPVWNRBF-UHFFFAOYSA-N
MW355.40 g/mol
LogP3.60
Rot. Bonds3

About 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 339888) has the molecular formula C20H21NO5 and a molecular weight of 355.40 g/mol. Its IUPAC name is 6-[1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID339888
Molecular FormulaC20H21NO5
Molecular Weight355.40 g/mol
Exact Mass355.14
IUPAC Name6-[1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESC1CCN(CC1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4O)OCO5
InChIInChI=1S/C20H21NO5/c22-15-10-19-18(25-12-26-19)9-14(15)20(21-6-2-1-3-7-21)13-4-5-16-17(8-13)24-11-23-16/h4-5,8-10,20,22H,1-3,6-7,11-12H2
InChIKeyHABRLAIPVWNRBF-UHFFFAOYSA-N
XLogP3.60
TPSA60.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity485

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5,6,7,8-Tetrahydro-4-methoxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-ol
CID 6715
(+)-Tetrahydroberberrubine
CID 12313091
Stylopin
CID 697545
(9S)-6,7,8,9-Tetrahydro-4-methoxy-8,9-dimethyl-1,3-dioxolo(4,5-h)isoquinoline
CID 442315
(S)-Cheilanthifoline
CID 440582
Stylopine
CID 440583
Isorheagenine
CID 609840
Nandinine, (A+-)-
CID 261619
(1S)-16-methoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaen-17-ol
CID 3246443
1-(7,8-Dihydro-6,7-dimethyl-8-(3,4,5-trimethoxyphenyl)-6H-1,3-dioxolo(4,5-g)(1)benzopyran-6-yl)pyrrolidine
CID 146609
6-[(3,4-dimethoxyphenyl)(morpholin-4-yl)methyl]-2H-1,3-benzodioxol-5-ol
CID 339886
6-[Morpholin-4-yl-[4-(trifluoromethyl)phenyl]methyl]-1,3-benzodioxol-5-ol
CID 2725942

Frequently Asked Questions

What is the IUPAC name of 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 339888) is 6-[1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol is C1CCN(CC1)C(C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4O)OCO5.
What is the InChIKey of 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is HABRLAIPVWNRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c22-15-10-19-18(25-12-26-19)9-14(15)20(21-6-2-1-3-7-21)13-4-5-16-17(8-13)24-11-23-16/h4-5,8-10,20,22H,1-3,6-7,11-12H2.
What are the key properties of 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 355.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,3-Benzodioxol-5-yl(piperidin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 339888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).