(1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C24H32N3O2+ — CID 7051846

IUPAC(1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)c1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CCOCC3)C2)cc1
InChIInChI=1S/C24H31N3O2/c1-25(2)20-5-3-18(4-6-20)22-7-8-23(28)27-15-17-13-19(24(22)27)16-26(14-17)21-9-11-29-12-10-21/h3-8,17,19,21H,9-16H2,1-2H3/p+1/t17-,19+/m0/s1
InChIKeyGDDXEQDRXQRWDM-PKOBYXMFSA-O
MW394.54 g/mol
LogP1.76
Rot. Bonds3

About (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7051846) has the molecular formula C24H32N3O2+ and a molecular weight of 394.54 g/mol. Its IUPAC name is (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7051846
Molecular FormulaC24H32N3O2+
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC Name(1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)c1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CCOCC3)C2)cc1
InChIInChI=1S/C24H31N3O2/c1-25(2)20-5-3-18(4-6-20)22-7-8-23(28)27-15-17-13-19(24(22)27)16-26(14-17)21-9-11-29-12-10-21/h3-8,17,19,21H,9-16H2,1-2H3/p+1/t17-,19+/m0/s1
InChIKeyGDDXEQDRXQRWDM-PKOBYXMFSA-O
XLogP1.76
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

N-[4-[(1R,9R)-11-(1-methylpiperidin-1-ium-4-yl)-6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-3-yl]phenyl]acetamide
CID 7682278
3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452482
(1R,9S)-11-[[4-(dimethylamino)phenyl]methyl]-3-[4-(trifluoromethoxy)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7051807
(1R,9R)-5-cyclohexyl-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11941334
(1S,9S)-11-(1-methylpiperidin-1-ium-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6981742
(1R,9R)-11-[(4-fluorophenyl)methyl]-3-phenyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7155451
(1R,9R)-11-benzyl-3-naphthalen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7675113
(1S,9S)-11-benzyl-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809735
3-phenyl-11-propylsulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78454136
(1S,9R)-N-cyclohexyl-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162807826
(1R,9R)-11-(benzenesulfonyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144235
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7051846) is (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)c1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CCOCC3)C2)cc1.
What is the InChIKey of (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GDDXEQDRXQRWDM-PKOBYXMFSA-O. The full InChI is InChI=1S/C24H31N3O2/c1-25(2)20-5-3-18(4-6-20)22-7-8-23(28)27-15-17-13-19(24(22)27)16-26(14-17)21-9-11-29-12-10-21/h3-8,17,19,21H,9-16H2,1-2H3/p+1/t17-,19+/m0/s1.
What are the key properties of (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 394.54 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-3-[4-(dimethylamino)phenyl]-11-(oxan-4-yl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7051846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).