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

C25H32N3O3+ — CID 7156367

IUPAC(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CCN(C(C)=O)CC3)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(29)26-11-9-21(10-12-26)27-14-18-13-20(16-27)25-23(7-8-24(30)28(25)15-18)19-3-5-22(31-2)6-4-19/h3-8,18,20-21H,9-16H2,1-2H3/p+1/t18-,20+/m0/s1
InChIKeyIZCMEHGLEUTNTQ-AZUAARDMSA-O
MW422.55 g/mol
LogP1.54
Rot. Bonds3

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

(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7156367) has the molecular formula C25H32N3O3+ and a molecular weight of 422.55 g/mol. Its IUPAC name is (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7156367
Molecular FormulaC25H32N3O3+
Molecular Weight422.55 g/mol
Exact Mass422.24
IUPAC Name(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CCN(C(C)=O)CC3)C2)cc1
InChIInChI=1S/C25H31N3O3/c1-17(29)26-11-9-21(10-12-26)27-14-18-13-20(16-27)25-23(7-8-24(30)28(25)15-18)19-3-5-22(31-2)6-4-19/h3-8,18,20-21H,9-16H2,1-2H3/p+1/t18-,20+/m0/s1
InChIKeyIZCMEHGLEUTNTQ-AZUAARDMSA-O
XLogP1.54
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7156379
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
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
(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)-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
(1R,9S)-3-(4-methoxyphenyl)-11-(pyridine-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144101
4-[(1S,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 162825793
4-[(1R,9S)-3-(4-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
CID 7144106
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144213
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885
3-(4-methoxyphenyl)-11-(oxan-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452482

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7156367) is (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@H](C3)C[NH+](C3CCN(C(C)=O)CC3)C2)cc1.
What is the InChIKey of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IZCMEHGLEUTNTQ-AZUAARDMSA-O. The full InChI is InChI=1S/C25H31N3O3/c1-17(29)26-11-9-21(10-12-26)27-14-18-13-20(16-27)25-23(7-8-24(30)28(25)15-18)19-3-5-22(31-2)6-4-19/h3-8,18,20-21H,9-16H2,1-2H3/p+1/t18-,20+/m0/s1.
What are the key properties of (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 422.55 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(1-acetylpiperidin-4-yl)-3-(4-methoxyphenyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7156367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).