(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

C18H24N2O3 — CID 77085971

IUPAC(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2=O
InChIInChI=1S/C18H24N2O3/c1-19-15-9-7-14(18(19)22)11-20(12-15)17(21)10-8-13-5-3-4-6-16(13)23-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyRSIZIWMXOIZDII-CABCVRRESA-N
MW316.40 g/mol
LogP1.71
Rot. Bonds4

About (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 77085971) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID77085971
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2=O
InChIInChI=1S/C18H24N2O3/c1-19-15-9-7-14(18(19)22)11-20(12-15)17(21)10-8-13-5-3-4-6-16(13)23-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m1/s1
InChIKeyRSIZIWMXOIZDII-CABCVRRESA-N
XLogP1.71
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699
1-(4-cyclopentylpiperazin-1-yl)-3-(2-methoxyphenyl)propan-1-one;hydrochloride
CID 18456289
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 162635194
4-ethyl-5-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 56754576
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56861948
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 77085971) is (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccccc1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(C)C2=O.
What is the InChIKey of (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is RSIZIWMXOIZDII-CABCVRRESA-N. The full InChI is InChI=1S/C18H24N2O3/c1-19-15-9-7-14(18(19)22)11-20(12-15)17(21)10-8-13-5-3-4-6-16(13)23-2/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 316.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 77085971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).