1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

C19H28N2O4 — CID 72696254

IUPAC1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc(OC)c1OC
InChIInChI=1S/C19H28N2O4/c1-23-16-7-13(8-17(24-2)19(16)25-3)4-5-18(22)21-11-14-6-15(12-21)10-20-9-14/h7-8,14-15,20H,4-6,9-12H2,1-3H3/t14-,15+
InChIKeyUJLCZHYYSHAHDZ-GASCZTMLSA-N
MW348.44 g/mol
LogP1.71
Rot. Bonds6

About 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 72696254) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID72696254
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc(OC)c1OC
InChIInChI=1S/C19H28N2O4/c1-23-16-7-13(8-17(24-2)19(16)25-3)4-5-18(22)21-11-14-6-15(12-21)10-20-9-14/h7-8,14-15,20H,4-6,9-12H2,1-3H3/t14-,15+
InChIKeyUJLCZHYYSHAHDZ-GASCZTMLSA-N
XLogP1.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
(3S,4S)-4-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 120953288
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylpropan-1-one
CID 72696506
1-[3-(3,4,5-trimethoxyphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119353900
3-(3-amino-4,5-dimethoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 82071054
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 119622600
(1S,5R)-7-[3-(3,4,5-trimethoxyphenyl)propanoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one
CID 155505978
3-(3,4,5-trimethoxyphenyl)propanoyl chloride
CID 14650097
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-pyridin-3-ylpropan-1-one
CID 72696638
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 4806746
1-(4-pyridin-4-ylpiperazin-1-yl)-3-(3,4,5-trimethoxyphenyl)propan-1-one
CID 18456346
3-(3,4,5-trimethoxyphenyl)propanoyl iodide
CID 152966840

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 72696254) is 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc(OC)c1OC.
What is the InChIKey of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is UJLCZHYYSHAHDZ-GASCZTMLSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-23-16-7-13(8-17(24-2)19(16)25-3)4-5-18(22)21-11-14-6-15(12-21)10-20-9-14/h7-8,14-15,20H,4-6,9-12H2,1-3H3/t14-,15+.
What are the key properties of 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 348.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 72696254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).