4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid

C21H24N2O8 — CID 139507476

IUPAC4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid
SMILESCOCCCOc1cc2c(nc1OC)-c1[nH]c(=O)c(C(=O)O)c3c1C(CO2)C(C)(C)O3
InChIInChI=1S/C21H24N2O8/c1-21(2)10-9-30-11-8-12(29-7-5-6-27-3)19(28-4)23-15(11)16-13(10)17(31-21)14(20(25)26)18(24)22-16/h8,10H,5-7,9H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyRYOXZAJQNWYEMQ-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.21
Rot. Bonds7

About 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid

4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid (PubChem CID 139507476) has the molecular formula C21H24N2O8 and a molecular weight of 432.43 g/mol. Its IUPAC name is 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid
PubChem CID139507476
Molecular FormulaC21H24N2O8
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid
SMILESCOCCCOc1cc2c(nc1OC)-c1[nH]c(=O)c(C(=O)O)c3c1C(CO2)C(C)(C)O3
InChIInChI=1S/C21H24N2O8/c1-21(2)10-9-30-11-8-12(29-7-5-6-27-3)19(28-4)23-15(11)16-13(10)17(31-21)14(20(25)26)18(24)22-16/h8,10H,5-7,9H2,1-4H3,(H,22,24)(H,25,26)
InChIKeyRYOXZAJQNWYEMQ-UHFFFAOYSA-N
XLogP2.21
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid?
The IUPAC name of 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid (CID 139507476) is 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid.
What is the SMILES notation for 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid?
The canonical SMILES for 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid is COCCCOc1cc2c(nc1OC)-c1[nH]c(=O)c(C(=O)O)c3c1C(CO2)C(C)(C)O3.
What is the InChIKey of 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid?
The InChIKey is RYOXZAJQNWYEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O8/c1-21(2)10-9-30-11-8-12(29-7-5-6-27-3)19(28-4)23-15(11)16-13(10)17(31-21)14(20(25)26)18(24)22-16/h8,10H,5-7,9H2,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid?
4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid has a molecular weight of 432.43 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(3-methoxypropoxy)-11,11-dimethyl-15-oxo-8,12-dioxa-3,16-diazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,13-pentaene-14-carboxylic acid is sourced from PubChem (CID 139507476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).