(1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H23N2OS+ — CID 7143976

IUPAC(1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccs2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2)C1
InChIInChI=1S/C22H22N2OS/c25-22-19(21-7-4-10-26-21)8-9-20-18-11-17(14-24(20)22)13-23(15-18)12-16-5-2-1-3-6-16/h1-10,17-18H,11-15H2/p+1/t17-,18+/m0/s1
InChIKeyTUJYTNVOKDXXAL-ZWKOTPCHSA-O
MW363.51 g/mol
LogP2.78
Rot. Bonds3

About (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7143976) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7143976
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name(1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1c(-c2cccs2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2)C1
InChIInChI=1S/C22H22N2OS/c25-22-19(21-7-4-10-26-21)8-9-20-18-11-17(14-24(20)22)13-23(15-18)12-16-5-2-1-3-6-16/h1-10,17-18H,11-15H2/p+1/t17-,18+/m0/s1
InChIKeyTUJYTNVOKDXXAL-ZWKOTPCHSA-O
XLogP2.78
TPSA26.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Launch Full Analysis

Related Compounds

(1R,9R)-11-benzyl-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7682244
(1R,9R)-5-(1-benzothiophen-2-yl)-11-benzyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7672692
(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
(1R,9S)-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 11885191
3-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
CID 11912164
N-[4-[(1R,9R)-6-oxo-11-(thiophen-2-ylmethyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]phenyl]acetamide
CID 11885362
3-[[(1R,9R)-6-oxo-3-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzonitrile
CID 7682252
(1R,9R)-11-(furan-2-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162809485
(1R,9R)-11-(oxan-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163098876
11-(1-methylpiperidin-4-yl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 74579279
(1R,9R)-11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162908750
11-(pyridine-4-carbonyl)-5-thiophen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133799

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7143976) is (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1c(-c2cccs2)ccc2n1C[C@H]1C[C@@H]2C[NH+](Cc2ccccc2)C1.
What is the InChIKey of (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is TUJYTNVOKDXXAL-ZWKOTPCHSA-O. The full InChI is InChI=1S/C22H22N2OS/c25-22-19(21-7-4-10-26-21)8-9-20-18-11-17(14-24(20)22)13-23(15-18)12-16-5-2-1-3-6-16/h1-10,17-18H,11-15H2/p+1/t17-,18+/m0/s1.
What are the key properties of (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 363.51 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-benzyl-5-thiophen-2-yl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7143976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).