(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C22H24N2O3 — CID 119070714

IUPAC(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(-c2ccc(C(=O)N3C[C@@H]4CC[C@H](C3)C(=O)N4)cc2)c(C)c1
InChIInChI=1S/C22H24N2O3/c1-14-11-19(27-2)9-10-20(14)15-3-5-16(6-4-15)22(26)24-12-17-7-8-18(13-24)23-21(17)25/h3-6,9-11,17-18H,7-8,12-13H2,1-2H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyLTWBQUJCETTZMX-MSOLQXFVSA-N
MW364.45 g/mol
LogP3.02
Rot. Bonds3

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

(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 119070714) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID119070714
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccc(-c2ccc(C(=O)N3C[C@@H]4CC[C@H](C3)C(=O)N4)cc2)c(C)c1
InChIInChI=1S/C22H24N2O3/c1-14-11-19(27-2)9-10-20(14)15-3-5-16(6-4-15)22(26)24-12-17-7-8-18(13-24)23-21(17)25/h3-6,9-11,17-18H,7-8,12-13H2,1-2H3,(H,23,25)/t17-,18+/m1/s1
InChIKeyLTWBQUJCETTZMX-MSOLQXFVSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-2-methylphenyl)phenyl]methanone
CID 126434367
[4-(4-methoxy-2-methylphenyl)phenyl]-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 164640567
N-[4-[(1S,5R)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]ethanesulfonamide
CID 133260607
(1R,5S)-3-(4-pyrazolo[1,5-a]pyridin-7-ylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 122563217
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
N-[2-methyl-5-[(1R,5S)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl]-2-pyridin-4-ylacetamide
CID 172671823
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
4-(4-methoxy-2-methylphenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 118770252
methyl 2-[4-(azepane-1-carbonyl)phenyl]-5-methoxybenzoate
CID 118772454
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885
(1S,5R)-3-[3-(3-methoxyphenyl)propanoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
CID 77094977

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 119070714) is (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccc(-c2ccc(C(=O)N3C[C@@H]4CC[C@H](C3)C(=O)N4)cc2)c(C)c1.
What is the InChIKey of (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is LTWBQUJCETTZMX-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-11-19(27-2)9-10-20(14)15-3-5-16(6-4-15)22(26)24-12-17-7-8-18(13-24)23-21(17)25/h3-6,9-11,17-18H,7-8,12-13H2,1-2H3,(H,23,25)/t17-,18+/m1/s1.
What are the key properties of (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 364.45 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-(4-methoxy-2-methylphenyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 119070714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).