1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone

C20H29N3O6 — CID 74577164

IUPAC1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CNC2C3COC(O3)C(N3CCN(C(C)=O)CC3)C2O)c(O)c1
InChIInChI=1S/C20H29N3O6/c1-12(24)22-5-7-23(8-6-22)18-19(26)17(16-11-28-20(18)29-16)21-10-13-3-4-14(27-2)9-15(13)25/h3-4,9,16-21,25-26H,5-8,10-11H2,1-2H3
InChIKeyJJWAQVPYVUDSKZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP-0.49
Rot. Bonds5

About 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone

1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone (PubChem CID 74577164) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
PubChem CID74577164
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Name1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
SMILESCOc1ccc(CNC2C3COC(O3)C(N3CCN(C(C)=O)CC3)C2O)c(O)c1
InChIInChI=1S/C20H29N3O6/c1-12(24)22-5-7-23(8-6-22)18-19(26)17(16-11-28-20(18)29-16)21-10-13-3-4-14(27-2)9-15(13)25/h3-4,9,16-21,25-26H,5-8,10-11H2,1-2H3
InChIKeyJJWAQVPYVUDSKZ-UHFFFAOYSA-N
XLogP-0.49
TPSA103.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338224
(1R,2R,3S,4R,5R)-2-[(2-methoxyphenyl)methylamino]-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163181440
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960500
1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 74419404
2-[(3-methoxyphenyl)methylamino]-4-(4-phenylpyrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163056822
4-(4-benzylpiperidin-1-yl)-2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74419449
N-[(2-hydroxy-4-methoxyphenyl)methyl]acetamide
CID 89189876
1-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 74419542
2-[(cyclobutylamino)methyl]-5-methoxyphenol
CID 62414161
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
4-[(2-hydroxy-4-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 20993607
2-[(4-cyclopentylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 82959226

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone (CID 74577164) is 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone is COc1ccc(CNC2C3COC(O3)C(N3CCN(C(C)=O)CC3)C2O)c(O)c1.
What is the InChIKey of 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone?
The InChIKey is JJWAQVPYVUDSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-12(24)22-5-7-23(8-6-22)18-19(26)17(16-11-28-20(18)29-16)21-10-13-3-4-14(27-2)9-15(13)25/h3-4,9,16-21,25-26H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone?
1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone has a molecular weight of 407.47 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 74577164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).