(1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H26N3O2+ — CID 7069631

IUPAC(1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2C[NH+](C[C@H](O)Cn2ccc3ccccc32)C1
InChIInChI=1S/C22H25N3O2/c26-19(15-24-9-8-17-4-1-2-5-20(17)24)14-23-11-16-10-18(13-23)21-6-3-7-22(27)25(21)12-16/h1-9,16,18-19,26H,10-15H2/p+1/t16-,18+,19-/m0/s1
InChIKeyIFMBCKPKASNHBO-UHOSZYNNSA-O
MW364.47 g/mol
LogP0.87
Rot. Bonds4

About (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7069631) has the molecular formula C22H26N3O2+ and a molecular weight of 364.47 g/mol. Its IUPAC name is (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7069631
Molecular FormulaC22H26N3O2+
Molecular Weight364.47 g/mol
Exact Mass364.20
IUPAC Name(1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@@H]2C[NH+](C[C@H](O)Cn2ccc3ccccc32)C1
InChIInChI=1S/C22H25N3O2/c26-19(15-24-9-8-17-4-1-2-5-20(17)24)14-23-11-16-10-18(13-23)21-6-3-7-22(27)25(21)12-16/h1-9,16,18-19,26H,10-15H2/p+1/t16-,18+,19-/m0/s1
InChIKeyIFMBCKPKASNHBO-UHOSZYNNSA-O
XLogP0.87
TPSA51.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-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-(2-hydroxy-3-indol-1-ylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640895
(1R,9S)-11-(3-amino-2-hydroxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one chloride
CID 44655046
11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4233418
(1S,9R)-11-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640886
7-[2-hydroxy-3-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]-1,3-dimethylpurine-2,6-dione chloride
CID 171153837
(1R,9S)-11-[2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135640896
(1S,9S)-11-hydroxy-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163157728
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
[1-(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-phenoxypropan-2-yl] 2-methylpropanoate
CID 4216951
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98135566
(1S)-11-(2-hydroxy-2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157031

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7069631) is (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@@H]2C[NH+](C[C@H](O)Cn2ccc3ccccc32)C1.
What is the InChIKey of (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is IFMBCKPKASNHBO-UHOSZYNNSA-O. The full InChI is InChI=1S/C22H25N3O2/c26-19(15-24-9-8-17-4-1-2-5-20(17)24)14-23-11-16-10-18(13-23)21-6-3-7-22(27)25(21)12-16/h1-9,16,18-19,26H,10-15H2/p+1/t16-,18+,19-/m0/s1.
What are the key properties of (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 364.47 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-[(2R)-2-hydroxy-3-indol-1-ylpropyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7069631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).