N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

C27H27N3O3 — CID 23731292

IUPACN-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCCOc1ccc(NC(=O)c2cn3c(C)c(C)nc3c3c2CCC(c2ccccc2)O3)cc1
InChIInChI=1S/C27H27N3O3/c1-4-32-21-12-10-20(11-13-21)29-27(31)23-16-30-18(3)17(2)28-26(30)25-22(23)14-15-24(33-25)19-8-6-5-7-9-19/h5-13,16,24H,4,14-15H2,1-3H3,(H,29,31)
InChIKeyGHSMZYWNEZNJJR-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.67
Rot. Bonds5

About N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide

N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (PubChem CID 23731292) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
PubChem CID23731292
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC NameN-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide
SMILESCCOc1ccc(NC(=O)c2cn3c(C)c(C)nc3c3c2CCC(c2ccccc2)O3)cc1
InChIInChI=1S/C27H27N3O3/c1-4-32-21-12-10-20(11-13-21)29-27(31)23-16-30-18(3)17(2)28-26(30)25-22(23)14-15-24(33-25)19-8-6-5-7-9-19/h5-13,16,24H,4,14-15H2,1-3H3,(H,29,31)
InChIKeyGHSMZYWNEZNJJR-UHFFFAOYSA-N
XLogP5.67
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide (CID 23731292) is N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is CCOc1ccc(NC(=O)c2cn3c(C)c(C)nc3c3c2CCC(c2ccccc2)O3)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
The InChIKey is GHSMZYWNEZNJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-4-32-21-12-10-20(11-13-21)29-27(31)23-16-30-18(3)17(2)28-26(30)25-22(23)14-15-24(33-25)19-8-6-5-7-9-19/h5-13,16,24H,4,14-15H2,1-3H3,(H,29,31).
What are the key properties of N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide?
N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide has a molecular weight of 441.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-4,5-dimethyl-12-phenyl-13-oxa-3,6-diazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carboxamide is sourced from PubChem (CID 23731292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).