11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C21H27N2O3+ — CID 4233418

IUPAC11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2C[NH+](CC(O)COCc2ccccc2)C1
InChIInChI=1S/C21H26N2O3/c24-19(15-26-14-16-5-2-1-3-6-16)13-22-10-17-9-18(12-22)20-7-4-8-21(25)23(20)11-17/h1-8,17-19,24H,9-15H2/p+1
InChIKeyRNQFBQHVXRAHLH-UHFFFAOYSA-O
MW355.46 g/mol
LogP0.43
Rot. Bonds6

About 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4233418) has the molecular formula C21H27N2O3+ and a molecular weight of 355.46 g/mol. Its IUPAC name is 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4233418
Molecular FormulaC21H27N2O3+
Molecular Weight355.46 g/mol
Exact Mass355.20
IUPAC Name11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2C[NH+](CC(O)COCc2ccccc2)C1
InChIInChI=1S/C21H26N2O3/c24-19(15-26-14-16-5-2-1-3-6-16)13-22-10-17-9-18(12-22)20-7-4-8-21(25)23(20)11-17/h1-8,17-19,24H,9-15H2/p+1
InChIKeyRNQFBQHVXRAHLH-UHFFFAOYSA-O
XLogP0.43
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
[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
(1S,9S)-11-[(3-fluorophenyl)methyl]-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454111
(1S,9S)-11-[(2S)-2-hydroxy-3-phenylpropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98135566
11-methyl-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3402072
(1R,9R)-11-[(2S)-3-chloro-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6941987
(1R,9S)-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6546067
(1R,9S)-11-[(2S)-2-amino-3-phenylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6545388
1-morpholin-4-ium-4-yl-3-phenylmethoxypropan-2-ol chloride
CID 44657221
(1R,9S)-11-[(2S)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95369759
11-ethoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162911611
(1R,9S)-11-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 1427840

Frequently Asked Questions

What is the IUPAC name of 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4233418) is 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2C[NH+](CC(O)COCc2ccccc2)C1.
What is the InChIKey of 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RNQFBQHVXRAHLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O3/c24-19(15-26-14-16-5-2-1-3-6-16)13-22-10-17-9-18(12-22)20-7-4-8-21(25)23(20)11-17/h1-8,17-19,24H,9-15H2/p+1.
What are the key properties of 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 355.46 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-hydroxy-3-phenylmethoxypropyl)-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4233418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).