(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride

C22H26ClNO5 — CID 166597391

About (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride

(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride (PubChem CID 166597391) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride
• PubChem CID: 166597391
• Molecular Formula: C22H26ClNO5
• Molecular Weight: 419.91 g/mol
• Exact Mass: 419.15
• IUPAC Name: (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride
• SMILES: COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)O)C(C2)N(C)CC[C@]315.Cl
• InChI: InChI=1S/C22H25NO5.ClH/c1-23-9-8-21-16-12-4-5-14(26-2)17(16)28-19(21)22(27-3)7-6-20(21,15(23)10-12)11-13(22)18(24)25;/h4-7,13,15,19H,8-11H2,1-3H3,(H,24,25);1H/t13?,15?,19?,20?,21-,22?;/m0./s1
• InChIKey: AJTNUIZMKGQWTJ-CNWZAUDISA-N
• XLogP: 2.42
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.91
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride?

The IUPAC name of (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride (CID 166597391) is (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride.

What is the SMILES notation for (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride?

The canonical SMILES for (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride is COc1ccc2c3c1OC1C4(OC)C=CC5(CC4C(=O)O)C(C2)N(C)CC[C@]315.Cl.

What is the InChIKey of (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride?

The InChIKey is AJTNUIZMKGQWTJ-CNWZAUDISA-N. The full InChI is InChI=1S/C22H25NO5.ClH/c1-23-9-8-21-16-12-4-5-14(26-2)17(16)28-19(21)22(27-3)7-6-20(21,15(23)10-12)11-13(22)18(24)25;/h4-7,13,15,19H,8-11H2,1-3H3,(H,24,25);1H/t13?,15?,19?,20?,21-,22?;/m0./s1.

What are the key properties of (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride?

(2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride has a molecular weight of 419.91 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid;hydrochloride is sourced from PubChem (CID 166597391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).