(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H26N2O4 — CID 133125159

IUPAC(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3=O)c(OC)c1
InChIInChI=1S/C20H26N2O4/c1-25-16-7-8-17(18(9-16)26-2)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+/m1/s1
InChIKeyLNFODWAGUDVTDF-CABCVRRESA-N
MW358.44 g/mol
LogP2.18
Rot. Bonds5

About (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133125159) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133125159
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3=O)c(OC)c1
InChIInChI=1S/C20H26N2O4/c1-25-16-7-8-17(18(9-16)26-2)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+/m1/s1
InChIKeyLNFODWAGUDVTDF-CABCVRRESA-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

Analyze (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
(3aR,6aR)-5-(cyclopropylmethyl)-2-(2,4-dimethoxybenzoyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155876393
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
(2,4-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43403188
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
(1S,5R)-6-(cyclopropylmethyl)-3-[2-(4-methoxyphenoxy)ethyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70747346
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 62063554
(2,4-dimethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70787969
6-[(1R,5S)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133117171
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(1R,5S)-6-methyl-3-(2,3,4-trimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133131521
(2,4-dimethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544370

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133125159) is (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3=O)c(OC)c1.
What is the InChIKey of (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is LNFODWAGUDVTDF-CABCVRRESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-25-16-7-8-17(18(9-16)26-2)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+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-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 (1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133125159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).