N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C31H29N5O2 — CID 46348175

IUPACN-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccccc1
InChIInChI=1S/C31H29N5O2/c1-3-38-28-19-11-10-17-26(28)32-31(37)35-21-25-22(2)33-36(24-15-8-5-9-16-24)30(25)34-20-12-18-27(34)29(35)23-13-6-4-7-14-23/h4-20,29H,3,21H2,1-2H3,(H,32,37)
InChIKeyPTKQWWAQOLXFML-UHFFFAOYSA-N
MW503.61 g/mol
LogP6.51
Rot. Bonds5

About N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 46348175) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
PubChem CID46348175
Molecular FormulaC31H29N5O2
Molecular Weight503.61 g/mol
Exact Mass503.23
IUPAC NameN-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
SMILESCCOc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccccc1
InChIInChI=1S/C31H29N5O2/c1-3-38-28-19-11-10-17-26(28)32-31(37)35-21-25-22(2)33-36(24-15-8-5-9-16-24)30(25)34-20-12-18-27(34)29(35)23-13-6-4-7-14-23/h4-20,29H,3,21H2,1-2H3,(H,32,37)
InChIKeyPTKQWWAQOLXFML-UHFFFAOYSA-N
XLogP6.51
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.61
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide with MolForge

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Related Compounds

(9S)-N-(2-ethoxyphenyl)-9-(3-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874537
(9R)-9-(4-ethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224964
ethyl 2-[[(9R)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carbonyl]amino]benzoate
CID 98330507
N-(2-methoxyphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348234
9-(4-ethylphenyl)-5-methyl-N-(2-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348416
(9R)-N-(2-ethylphenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874432
N-(2-ethylphenyl)-5-methyl-3-phenyl-9-(4-propan-2-ylphenyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348251
(9R)-N-(2-chlorophenyl)-9-(4-ethylphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92874404
9-(3-ethoxyphenyl)-N-(3-methoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 50798472
(9S)-N-(2-chlorophenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 92873963
N-(2,3-dimethylphenyl)-9-(4-fluorophenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348074
N-(3,5-dimethylphenyl)-9-(3-ethoxyphenyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348710

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The IUPAC name of N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 46348175) is N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The canonical SMILES for N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCOc1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccccc1.
What is the InChIKey of N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
The InChIKey is PTKQWWAQOLXFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-3-38-28-19-11-10-17-26(28)32-31(37)35-21-25-22(2)33-36(24-15-8-5-9-16-24)30(25)34-20-12-18-27(34)29(35)23-13-6-4-7-14-23/h4-20,29H,3,21H2,1-2H3,(H,32,37).
What are the key properties of N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?
N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-5-methyl-3,9-diphenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 46348175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).