5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one

C22H28N2O4 — CID 72941110

IUPAC5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2cc(=O)c(OC)co2)C3)cc1
InChIInChI=1S/C22H28N2O4/c1-26-19-7-4-16(5-8-19)10-23-11-17-3-6-18(13-23)24(12-17)14-20-9-21(25)22(27-2)15-28-20/h4-5,7-9,15,17-18H,3,6,10-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyCONUAYNVJZINRW-ZWKOTPCHSA-N
MW384.48 g/mol
LogP2.75
Rot. Bonds6

About 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one

5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one (PubChem CID 72941110) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one
PubChem CID72941110
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one
SMILESCOc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2cc(=O)c(OC)co2)C3)cc1
InChIInChI=1S/C22H28N2O4/c1-26-19-7-4-16(5-8-19)10-23-11-17-3-6-18(13-23)24(12-17)14-20-9-21(25)22(27-2)15-28-20/h4-5,7-9,15,17-18H,3,6,10-14H2,1-2H3/t17-,18+/m0/s1
InChIKeyCONUAYNVJZINRW-ZWKOTPCHSA-N
XLogP2.75
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one with MolForge

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Related Compounds

(1S,5S)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133114579
(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(2-methylsulfanylphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72883178
N-cyclopropyl-2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
CID 133117353
(1S,5R)-3-[(3-chloro-4-methoxyphenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72845829
[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133128720
2-[[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]methyl]-5-methoxypyran-4-one;dihydrochloride
CID 154907368
(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72882613
[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
CID 72844129
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
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methylsulfanylpropan-1-one
CID 133111085
1-[2-methoxy-5-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenyl]-N,N-dimethylmethanamine
CID 70775354
4-[2-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl]piperazin-2-one
CID 133134424

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one?
The IUPAC name of 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one (CID 72941110) is 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one?
The canonical SMILES for 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one is COc1ccc(CN2C[C@@H]3CC[C@H](C2)N(Cc2cc(=O)c(OC)co2)C3)cc1.
What is the InChIKey of 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one?
The InChIKey is CONUAYNVJZINRW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-26-19-7-4-16(5-8-19)10-23-11-17-3-6-18(13-23)24(12-17)14-20-9-21(25)22(27-2)15-28-20/h4-5,7-9,15,17-18H,3,6,10-14H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one?
5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one has a molecular weight of 384.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]pyran-4-one is sourced from PubChem (CID 72941110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).