[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone

C20H29N3O3 — CID 72844129

IUPAC[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)N2CCOCC2)C3)cc1
InChIInChI=1S/C20H29N3O3/c1-25-19-6-3-16(4-7-19)12-21-13-17-2-5-18(15-21)23(14-17)20(24)22-8-10-26-11-9-22/h3-4,6-7,17-18H,2,5,8-15H2,1H3/t17-,18+/m0/s1
InChIKeyJJXMQOATRRSOKP-ZWKOTPCHSA-N
MW359.47 g/mol
LogP2.04
Rot. Bonds3

About [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone

[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone (PubChem CID 72844129) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
PubChem CID72844129
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)N2CCOCC2)C3)cc1
InChIInChI=1S/C20H29N3O3/c1-25-19-6-3-16(4-7-19)12-21-13-17-2-5-18(15-21)23(14-17)20(24)22-8-10-26-11-9-22/h3-4,6-7,17-18H,2,5,8-15H2,1H3/t17-,18+/m0/s1
InChIKeyJJXMQOATRRSOKP-ZWKOTPCHSA-N
XLogP2.04
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methylsulfanylpropan-1-one
CID 133111085
3-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 133127276
[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133128720
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 133113988
1-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-phenoxyethanone
CID 72899265
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone;dihydrochloride
CID 154898848
[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrazol-5-yl)methanone
CID 133118274
4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one
CID 133134424
6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
CID 72933172
1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-[4-(morpholine-4-carbonyl)piperazin-1-yl]ethanone
CID 55829978
5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
CID 72922203
methyl (1R,5S)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 133123717

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone (CID 72844129) is [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(C(=O)N2CCOCC2)C3)cc1.
What is the InChIKey of [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
The InChIKey is JJXMQOATRRSOKP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-25-19-6-3-16(4-7-19)12-21-13-17-2-5-18(15-21)23(14-17)20(24)22-8-10-26-11-9-22/h3-4,6-7,17-18H,2,5,8-15H2,1H3/t17-,18+/m0/s1.
What are the key properties of [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone?
[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone has a molecular weight of 359.47 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 72844129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).