18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid

C20H19N3O5 — CID 135365599

IUPAC18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
SMILESCOc1cccc2c3n(nc12)C1COC(C)(C)C1n1cc(C(=O)O)c(=O)cc1-3
InChIInChI=1S/C20H19N3O5/c1-20(2)18-13(9-28-20)23-17(10-5-4-6-15(27-3)16(10)21-23)12-7-14(24)11(19(25)26)8-22(12)18/h4-8,13,18H,9H2,1-3H3,(H,25,26)
InChIKeyPZBFIAFOBVKUCD-UHFFFAOYSA-N
MW381.39 g/mol
LogP2.48
Rot. Bonds2

About 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid

18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid (PubChem CID 135365599) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid.

Molecular Properties

Compound Name18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
PubChem CID135365599
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid
SMILESCOc1cccc2c3n(nc12)C1COC(C)(C)C1n1cc(C(=O)O)c(=O)cc1-3
InChIInChI=1S/C20H19N3O5/c1-20(2)18-13(9-28-20)23-17(10-5-4-6-15(27-3)16(10)21-23)12-7-14(24)11(19(25)26)8-22(12)18/h4-8,13,18H,9H2,1-3H3,(H,25,26)
InChIKeyPZBFIAFOBVKUCD-UHFFFAOYSA-N
XLogP2.48
TPSA95.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid with MolForge

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Related Compounds

(8R)-8-tert-butyl-13-methoxy-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 138657775
ethyl 18-hydroxy-5,5-dimethyl-10-oxo-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylate
CID 135365766
(8R)-8-tert-butyl-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365650
(8R)-8-(1-methoxy-2-methylpropan-2-yl)-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid;(8S)-8-(1-methoxy-2-methylpropan-2-yl)-13-(3-methoxypropoxy)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 158293496
8-tert-butyl-13-[[1-(methylsulfonylmethyl)cyclopropyl]methoxy]-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylic acid
CID 135365831
(2S,6R)-9-butoxy-3,3,10-trimethyl-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 130354881
5-acetyl-8-tert-butyl-13-propan-2-yloxy-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
CID 158217075
ethyl 13-methoxy-8-(2-methylheptan-2-yl)-4-oxo-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaene-5-carboxylate
CID 167066613
(2S,6R)-9-(3-methoxypropoxy)-3,3-dimethyl-10-(2-methylpyrazol-3-yl)-15-oxo-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 139328957
5-acetyl-8-tert-butyl-13-(2-hydroxyethoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
CID 158249722
5-acetyl-8-tert-butyl-13-(2-methylpropoxy)-7,10,11-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(17),2,5,11,13,15-hexaen-4-one
CID 158249724
(6R)-9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-thiophen-3-yl-4-oxa-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 139336204

Frequently Asked Questions

What is the IUPAC name of 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
The IUPAC name of 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid (CID 135365599) is 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid.
What is the SMILES notation for 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
The canonical SMILES for 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid is COc1cccc2c3n(nc12)C1COC(C)(C)C1n1cc(C(=O)O)c(=O)cc1-3.
What is the InChIKey of 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
The InChIKey is PZBFIAFOBVKUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-20(2)18-13(9-28-20)23-17(10-5-4-6-15(27-3)16(10)21-23)12-7-14(24)11(19(25)26)8-22(12)18/h4-8,13,18H,9H2,1-3H3,(H,25,26).
What are the key properties of 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid?
18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-5,5-dimethyl-10-oxo-4-oxa-1,7,20-triazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-8,11,13,15,17,19-hexaene-9-carboxylic acid is sourced from PubChem (CID 135365599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).