(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H26N2O4 — CID 70720042

IUPAC(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(OC)c(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c1
InChIInChI=1S/C20H26N2O4/c1-25-16-7-8-18(26-2)17(9-16)20(24)21-11-14-5-6-15(12-21)22(19(14)23)10-13-3-4-13/h7-9,13-15H,3-6,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyDKPIJEUVWJSDIS-LSDHHAIUSA-N
MW358.44 g/mol
LogP2.18
Rot. Bonds5

About (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70720042) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70720042
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(OC)c(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c1
InChIInChI=1S/C20H26N2O4/c1-25-16-7-8-18(26-2)17(9-16)20(24)21-11-14-5-6-15(12-21)22(19(14)23)10-13-3-4-13/h7-9,13-15H,3-6,10-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyDKPIJEUVWJSDIS-LSDHHAIUSA-N
XLogP2.18
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125159
(3-aminoazetidin-1-yl)-(2,5-dimethoxyphenyl)methanone
CID 63755995
(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616152
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72876229
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
[3-(chloromethyl)piperidin-1-yl]-(2,5-dimethoxyphenyl)methanone
CID 63392981
(3aR,6aR)-5-(cyclopropylmethyl)-2-(2,4-dimethoxybenzoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155876393
4-methoxy-3-[(1S,5R)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70757896
(3S)-1-(2,5-dimethoxybenzoyl)piperidine-3-carboxylic acid
CID 51885492

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70720042) is (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccc(OC)c(C(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3=O)c1.
What is the InChIKey of (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is DKPIJEUVWJSDIS-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-16-7-8-18(26-2)17(9-16)20(24)21-11-14-5-6-15(12-21)22(19(14)23)10-13-3-4-13/h7-9,13-15H,3-6,10-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 358.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70720042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).