10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C20H22N2O4 — CID 135296991

IUPAC10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOc1cc2c(cc1C)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C20H22N2O4/c1-11-7-12-13(8-18(11)26-4)16-9-17(23)14(19(24)25)10-21(16)22-15(12)5-6-20(22,2)3/h7-10,15H,5-6H2,1-4H3,(H,24,25)
InChIKeyNUAGRHXVOMDJPQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.10
Rot. Bonds2

About 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 135296991) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.

Molecular Properties

Compound Name10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID135296991
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOc1cc2c(cc1C)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2
InChIInChI=1S/C20H22N2O4/c1-11-7-12-13(8-18(11)26-4)16-9-17(23)14(19(24)25)10-21(16)22-15(12)5-6-20(22,2)3/h7-10,15H,5-6H2,1-4H3,(H,24,25)
InChIKeyNUAGRHXVOMDJPQ-UHFFFAOYSA-N
XLogP3.10
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid with MolForge

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Related Compounds

(6R)-10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296988
10-methoxy-3,3-dimethyl-15-oxo-9-pyrimidin-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296998
9,10-bis(3-methoxypropoxy)-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296712
(6R)-9-(3-ethoxypropoxy)-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296958
9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296994
(6R)-8-fluoro-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135290162
(14S)-10-methoxy-11-(3-methoxypropoxy)-19,19-dimethyl-5-oxo-1,2-diazatetracyclo[12.5.0.02,7.08,13]nonadeca-3,6,8,10,12-pentaene-4-carboxylic acid
CID 146175313
9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-propan-2-yloxy-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 146175346
(6S)-9-(3-methoxypropoxy)-3,3-dimethyl-10-[(2-methylpropan-2-yl)oxy]-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135296813
9-(3-methoxypropoxy)-3,3-dimethyl-15-oxo-10-(trifluoromethoxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid
CID 135315961
(6R)-9-[(3,3-difluorocyclobutyl)methoxy]-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylic acid;ethyl (6R)-9-hydroxy-10-methoxy-3,3-dimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7,9,11,13,16-pentaene-16-carboxylate
CID 159501237
(6R)-10-(methoxymethyl)-3,3-dimethyl-15-oxo-9-(trifluoromethylsulfonyloxy)-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
CID 135316202

Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The IUPAC name of 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 135296991) is 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid.
What is the SMILES notation for 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The canonical SMILES for 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is COc1cc2c(cc1C)C1CCC(C)(C)N1n1cc(C(=O)O)c(=O)cc1-2.
What is the InChIKey of 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is NUAGRHXVOMDJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-11-7-12-13(8-18(11)26-4)16-9-17(23)14(19(24)25)10-21(16)22-15(12)5-6-20(22,2)3/h7-10,15H,5-6H2,1-4H3,(H,24,25).
What are the key properties of 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3,3,9-trimethyl-15-oxo-1,2-diazatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 135296991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).