[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone

C23H27N3O4 — CID 75396212

IUPAC[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
SMILESCOc1cc(CNCC2CN(C(=O)c3ccccc3)C3CCN2C3)cc2c1OCO2
InChIInChI=1S/C23H27N3O4/c1-28-20-9-16(10-21-22(20)30-15-29-21)11-24-12-19-14-26(18-7-8-25(19)13-18)23(27)17-5-3-2-4-6-17/h2-6,9-10,18-19,24H,7-8,11-15H2,1H3
InChIKeyYSJIUISDTNRJSJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.11
Rot. Bonds6

About [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone

[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone (PubChem CID 75396212) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
PubChem CID75396212
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone
SMILESCOc1cc(CNCC2CN(C(=O)c3ccccc3)C3CCN2C3)cc2c1OCO2
InChIInChI=1S/C23H27N3O4/c1-28-20-9-16(10-21-22(20)30-15-29-21)11-24-12-19-14-26(18-7-8-25(19)13-18)23(27)17-5-3-2-4-6-17/h2-6,9-10,18-19,24H,7-8,11-15H2,1H3
InChIKeyYSJIUISDTNRJSJ-UHFFFAOYSA-N
XLogP2.11
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone with MolForge

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Launch Full Analysis

Related Compounds

1-(1-cyclopropylpyrrolidin-3-yl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]methanamine
CID 56812587
1-[4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 163127971
1-[(2S,5S)-4-benzoyl-2-benzyl-5-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]ethanone
CID 146683261
N-[[(2S,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 97331270
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103626267
(2S,5S)-4-benzoyl-2-[[[2-methoxyethyl(methyl)sulfamoyl]amino]methyl]-1,4-diazabicyclo[3.2.1]octane
CID 98886323
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411697
N-[[(2R,5S)-4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl]methyl]-3-cyclopropylthiophene-2-carboxamide
CID 98874869
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine
CID 115587274
(1S,3R)-3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,3-dihydro-1H-indene-1-carboxylic acid
CID 167770393
N-[(4-benzoyl-1,4-diazabicyclo[3.2.1]octan-2-yl)methyl]-3-(oxan-4-yloxy)propanamide
CID 75396196

Frequently Asked Questions

What is the IUPAC name of [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
The IUPAC name of [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone (CID 75396212) is [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone.
What is the SMILES notation for [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
The canonical SMILES for [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone is COc1cc(CNCC2CN(C(=O)c3ccccc3)C3CCN2C3)cc2c1OCO2.
What is the InChIKey of [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
The InChIKey is YSJIUISDTNRJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-28-20-9-16(10-21-22(20)30-15-29-21)11-24-12-19-14-26(18-7-8-25(19)13-18)23(27)17-5-3-2-4-6-17/h2-6,9-10,18-19,24H,7-8,11-15H2,1H3.
What are the key properties of [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone?
[2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone has a molecular weight of 409.49 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]-1,4-diazabicyclo[3.2.1]octan-4-yl]-phenylmethanone is sourced from PubChem (CID 75396212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).