10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

C27H27NO5 — CID 126509025

IUPAC10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1C1C2C(OCc2ccccc2)CC1(C)C
InChIInChI=1S/C27H27NO5/c1-27(2)13-23(33-15-16-7-5-4-6-8-16)24-18-10-9-17(32-3)11-19(18)21-12-22(29)20(26(30)31)14-28(21)25(24)27/h4-12,14,23-25H,13,15H2,1-3H3,(H,30,31)
InChIKeyOHDOSYCSHLZVDO-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.88
Rot. Bonds5

About 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid

10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (PubChem CID 126509025) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[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-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
PubChem CID126509025
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid
SMILESCOc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1C1C2C(OCc2ccccc2)CC1(C)C
InChIInChI=1S/C27H27NO5/c1-27(2)13-23(33-15-16-7-5-4-6-8-16)24-18-10-9-17(32-3)11-19(18)21-12-22(29)20(26(30)31)14-28(21)25(24)27/h4-12,14,23-25H,13,15H2,1-3H3,(H,30,31)
InChIKeyOHDOSYCSHLZVDO-UHFFFAOYSA-N
XLogP4.88
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[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-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid (CID 126509025) is 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[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-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[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-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is COc1ccc2c(c1)-c1cc(=O)c(C(=O)O)cn1C1C2C(OCc2ccccc2)CC1(C)C.
What is the InChIKey of 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
The InChIKey is OHDOSYCSHLZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-27(2)13-23(33-15-16-7-5-4-6-8-16)24-18-10-9-17(32-3)11-19(18)21-12-22(29)20(26(30)31)14-28(21)25(24)27/h4-12,14,23-25H,13,15H2,1-3H3,(H,30,31).
What are the key properties of 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid?
10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-3,3-dimethyl-15-oxo-5-phenylmethoxy-1-azatetracyclo[11.4.0.02,6.07,12]heptadeca-7(12),8,10,13,16-pentaene-16-carboxylic acid is sourced from PubChem (CID 126509025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).