[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C21H26N2O4 — CID 133128720

IUPAC[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C(=O)c2ccc(CO)o2)C3)cc1
InChIInChI=1S/C21H26N2O4/c1-26-18-6-3-15(4-7-18)10-22-11-16-2-5-17(13-22)23(12-16)21(25)20-9-8-19(14-24)27-20/h3-4,6-9,16-17,24H,2,5,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyWAWMDMHENMSELW-SJORKVTESA-N
MW370.45 g/mol
LogP2.52
Rot. Bonds5

About [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 133128720) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID133128720
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCOc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C(=O)c2ccc(CO)o2)C3)cc1
InChIInChI=1S/C21H26N2O4/c1-26-18-6-3-15(4-7-18)10-22-11-16-2-5-17(13-22)23(12-16)21(25)20-9-8-19(14-24)27-20/h3-4,6-9,16-17,24H,2,5,10-14H2,1H3/t16-,17+/m1/s1
InChIKeyWAWMDMHENMSELW-SJORKVTESA-N
XLogP2.52
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone with MolForge

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Related Compounds

[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(1H-pyrazol-5-yl)methanone
CID 133118274
[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-morpholin-4-ylmethanone
CID 72844129
1-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-methylsulfanylpropan-1-one
CID 133111085
6-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methylpyridazin-3-one
CID 72933172
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
5-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridine-2-carbonitrile
CID 72922203
[(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
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-methoxyfuran-2-yl)-[(1R,5S)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 164643386
(5-methoxyfuran-2-yl)-[3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 78085998

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 133128720) is [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is COc1ccc(CN2C[C@H]3CC[C@@H](C2)N(C(=O)c2ccc(CO)o2)C3)cc1.
What is the InChIKey of [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is WAWMDMHENMSELW-SJORKVTESA-N. The full InChI is InChI=1S/C21H26N2O4/c1-26-18-6-3-15(4-7-18)10-22-11-16-2-5-17(13-22)23(12-16)21(25)20-9-8-19(14-24)27-20/h3-4,6-9,16-17,24H,2,5,10-14H2,1H3/t16-,17+/m1/s1.
What are the key properties of [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
[5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 370.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)furan-2-yl]-[(1R,5S)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 133128720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).