1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

C23H24N2O5 — CID 164628287

IUPAC1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(cc1O)c(CN1CCN(C(C)=O)CC1)cc1cc3c(cc12)OCO3
InChIInChI=1S/C23H24N2O5/c1-14(26)25-5-3-24(4-6-25)12-16-7-15-8-22-23(30-13-29-22)10-18(15)19-11-21(28-2)20(27)9-17(16)19/h7-11,27H,3-6,12-13H2,1-2H3
InChIKeySZALPMGTUZKHEF-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.10
Rot. Bonds3

About 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone

1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 164628287) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
PubChem CID164628287
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc2c(cc1O)c(CN1CCN(C(C)=O)CC1)cc1cc3c(cc12)OCO3
InChIInChI=1S/C23H24N2O5/c1-14(26)25-5-3-24(4-6-25)12-16-7-15-8-22-23(30-13-29-22)10-18(15)19-11-21(28-2)20(27)9-17(16)19/h7-11,27H,3-6,12-13H2,1-2H3
InChIKeySZALPMGTUZKHEF-UHFFFAOYSA-N
XLogP3.10
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-3-methylbutan-1-one
CID 838646
6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 9324198
1-(4-chlorophenyl)-4-[(2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazine
CID 16749249
1-[4-[(4-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 135293907
methyl 4-[(2-chloro-4-hydroxy-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 126840899
1-[4-[(2-hydroxy-7-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]ethanone
CID 75412809
1-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119101550
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 17421616
[4-[(6-bromo-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 112840706
methyl (2S)-1-[(2-methoxynaphtho[1,2-f][1,3]benzodioxol-5-yl)methyl]pyrrolidine-2-carboxylate
CID 86625136
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
16,17-dimethoxy-5,7-dioxa-11-azapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(21),2,4(8),9,11,13,15,17,19-nonaene-20-carboxylic acid
CID 67471896

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone (CID 164628287) is 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is COc1cc2c(cc1O)c(CN1CCN(C(C)=O)CC1)cc1cc3c(cc12)OCO3.
What is the InChIKey of 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SZALPMGTUZKHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-14(26)25-5-3-24(4-6-25)12-16-7-15-8-22-23(30-13-29-22)10-18(15)19-11-21(28-2)20(27)9-17(16)19/h7-11,27H,3-6,12-13H2,1-2H3.
What are the key properties of 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone?
1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 408.45 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-hydroxy-2-methoxynaphtho[2,1-f][1,3]benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 164628287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).