11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid

C26H26N4O6 — CID 175772016

IUPAC11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid
SMILESCOc1ccc(COCC2CN3C(=O)C4CN(C(=O)O)CCN4c4c3c(nc3ccccc43)O2)cc1
InChIInChI=1S/C26H26N4O6/c1-34-17-8-6-16(7-9-17)14-35-15-18-12-30-23-22(19-4-2-3-5-20(19)27-24(23)36-18)29-11-10-28(26(32)33)13-21(29)25(30)31/h2-9,18,21H,10-15H2,1H3,(H,32,33)
InChIKeyJMYVJVSDHYWFQX-UHFFFAOYSA-N
MW490.52 g/mol
LogP2.74
Rot. Bonds5

About 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid

11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid (PubChem CID 175772016) has the molecular formula C26H26N4O6 and a molecular weight of 490.52 g/mol. Its IUPAC name is 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid
PubChem CID175772016
Molecular FormulaC26H26N4O6
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid
SMILESCOc1ccc(COCC2CN3C(=O)C4CN(C(=O)O)CCN4c4c3c(nc3ccccc43)O2)cc1
InChIInChI=1S/C26H26N4O6/c1-34-17-8-6-16(7-9-17)14-35-15-18-12-30-23-22(19-4-2-3-5-20(19)27-24(23)36-18)29-11-10-28(26(32)33)13-21(29)25(30)31/h2-9,18,21H,10-15H2,1H3,(H,32,33)
InChIKeyJMYVJVSDHYWFQX-UHFFFAOYSA-N
XLogP2.74
TPSA104.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid?
The IUPAC name of 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid (CID 175772016) is 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid.
What is the SMILES notation for 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid?
The canonical SMILES for 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid is COc1ccc(COCC2CN3C(=O)C4CN(C(=O)O)CCN4c4c3c(nc3ccccc43)O2)cc1.
What is the InChIKey of 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid?
The InChIKey is JMYVJVSDHYWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O6/c1-34-17-8-6-16(7-9-17)14-35-15-18-12-30-23-22(19-4-2-3-5-20(19)27-24(23)36-18)29-11-10-28(26(32)33)13-21(29)25(30)31/h2-9,18,21H,10-15H2,1H3,(H,32,33).
What are the key properties of 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid?
11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid has a molecular weight of 490.52 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(4-methoxyphenyl)methoxymethyl]-8-oxo-12-oxa-2,5,9,14-tetrazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),13,15,17,19-pentaene-5-carboxylic acid is sourced from PubChem (CID 175772016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).