9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride

C26H35ClN2O5 — CID 138606833

About 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride

9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride (PubChem CID 138606833) has the molecular formula C26H35ClN2O5 and a molecular weight of 491.03 g/mol. Its IUPAC name is 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
• PubChem CID: 138606833
• Molecular Formula: C26H35ClN2O5
• Molecular Weight: 491.03 g/mol
• Exact Mass: 490.22
• IUPAC Name: 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride
• SMILES: COc1cc2c(cc1OCCCCCCN)C1CCC(C)(C)C1n1cc(C(=O)O)c(=O)cc1-2.Cl
• InChI: InChI=1S/C26H34N2O5.ClH/c1-26(2)9-8-16-17-12-23(33-11-7-5-4-6-10-27)22(32-3)13-18(17)20-14-21(29)19(25(30)31)15-28(20)24(16)26;/h12-16,24H,4-11,27H2,1-3H3,(H,30,31);1H
• InChIKey: LMKOSTORUZKKPE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride?

The IUPAC name of 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride (CID 138606833) is 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride.

What is the SMILES notation for 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride?

The canonical SMILES for 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride is COc1cc2c(cc1OCCCCCCN)C1CCC(C)(C)C1n1cc(C(=O)O)c(=O)cc1-2.Cl.

What is the InChIKey of 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride?

The InChIKey is LMKOSTORUZKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5.ClH/c1-26(2)9-8-16-17-12-23(33-11-7-5-4-6-10-27)22(32-3)13-18(17)20-14-21(29)19(25(30)31)15-28(20)24(16)26;/h12-16,24H,4-11,27H2,1-3H3,(H,30,31);1H.

What are the key properties of 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride?

9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride has a molecular weight of 491.03 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-aminohexoxy)-10-methoxy-3,3-dimethyl-15-oxo-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;hydrochloride is sourced from PubChem (CID 138606833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).