(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C25H26ClN2O3+ — CID 7686475

IUPAC(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(/C=C/c2ccc(Cl)cc2)c2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccc(CO)o2)C1
InChIInChI=1S/C25H25ClN2O3/c26-21-6-2-17(3-7-21)1-4-19-5-10-24(30)28-13-18-11-20(25(19)28)14-27(12-18)15-22-8-9-23(16-29)31-22/h1-10,18,20,29H,11-16H2/p+1/b4-1+/t18-,20+/m0/s1
InChIKeyNHDPSNFVOGKLGB-XLTPFBMMSA-O
MW437.95 g/mol
LogP2.96
Rot. Bonds5

About (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7686475) has the molecular formula C25H26ClN2O3+ and a molecular weight of 437.95 g/mol. Its IUPAC name is (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7686475
Molecular FormulaC25H26ClN2O3+
Molecular Weight437.95 g/mol
Exact Mass437.16
IUPAC Name(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1ccc(/C=C/c2ccc(Cl)cc2)c2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccc(CO)o2)C1
InChIInChI=1S/C25H25ClN2O3/c26-21-6-2-17(3-7-21)1-4-19-5-10-24(30)28-13-18-11-20(25(19)28)14-27(12-18)15-22-8-9-23(16-29)31-22/h1-10,18,20,29H,11-16H2/p+1/b4-1+/t18-,20+/m0/s1
InChIKeyNHDPSNFVOGKLGB-XLTPFBMMSA-O
XLogP2.96
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-[(E)-prop-1-enyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941715
3-[2-(4-chlorophenyl)ethenyl]-11-(2-methylsulfanylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525079
(1R,9S)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-(cyclohexanecarbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7687213
(1S,9S)-3-(4-chlorophenyl)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162915206
(1R,9R)-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-5-pyrimidin-5-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144064
11-(benzenesulfonyl)-3-[2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78525081
3-[2-(4-chlorophenyl)ethenyl]-11-(1-methylpiperidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74579336
3-[2-(4-chlorophenyl)ethenyl]-11-(pyridin-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74693886
11-[[5-(hydroxymethyl)furan-2-yl]methyl]-3-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454156
(1R,9R)-5-[(E)-2-(4-chlorophenyl)ethenyl]-6-oxo-N-propan-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7143916
(1R,9S)-11-benzoyl-5-[(E)-2-(4-chlorophenyl)ethenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7663744
(1R,9R)-5-(4-chlorophenyl)-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7143964

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7686475) is (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1ccc(/C=C/c2ccc(Cl)cc2)c2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccc(CO)o2)C1.
What is the InChIKey of (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NHDPSNFVOGKLGB-XLTPFBMMSA-O. The full InChI is InChI=1S/C25H25ClN2O3/c26-21-6-2-17(3-7-21)1-4-19-5-10-24(30)28-13-18-11-20(25(19)28)14-27(12-18)15-22-8-9-23(16-29)31-22/h1-10,18,20,29H,11-16H2/p+1/b4-1+/t18-,20+/m0/s1.
What are the key properties of (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 437.95 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-3-[(E)-2-(4-chlorophenyl)ethenyl]-11-[[5-(hydroxymethyl)furan-2-yl]methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7686475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).