N-(2,5-dimethoxyphenyl)-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

C33H33N5O3 — CID 46348414

IUPACN-(2,5-dimethoxyphenyl)-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
SMILESCCc1ccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C33H33N5O3/c1-5-23-13-15-24(16-14-23)31-29-12-9-19-36(29)32-27(22(2)35-38(32)25-10-7-6-8-11-25)21-37(31)33(39)34-28-20-26(40-3)17-18-30(28)41-4/h6-20,31H,5,21H2,1-4H3,(H,34,39)
InChIKeyJEKDYXWEVOQIOT-UHFFFAOYSA-N
MW547.66 g/mol
LogP6.69
Rot. Bonds6

About N-(2,5-dimethoxyphenyl)-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

N-(2,5-dimethoxyphenyl)-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 (PubChem CID 46348414) has the molecular formula C33H33N5O3 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-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.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-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
PubChem CID46348414
Molecular FormulaC33H33N5O3
Molecular Weight547.66 g/mol
Exact Mass547.26
IUPAC NameN-(2,5-dimethoxyphenyl)-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
SMILESCCc1ccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cc(OC)ccc2OC)cc1
InChIInChI=1S/C33H33N5O3/c1-5-23-13-15-24(16-14-23)31-29-12-9-19-36(29)32-27(22(2)35-38(32)25-10-7-6-8-11-25)21-37(31)33(39)34-28-20-26(40-3)17-18-30(28)41-4/h6-20,31H,5,21H2,1-4H3,(H,34,39)
InChIKeyJEKDYXWEVOQIOT-UHFFFAOYSA-N
XLogP6.69
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(9S)-N-(2,5-dimethoxyphenyl)-9-(4-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 98218568
(9R)-N-(2,5-dimethoxyphenyl)-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 98225498
(9R)-N-(3,4-dimethoxyphenyl)-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 98224984
N-(2-methoxy-5-methylphenyl)-5-methyl-9-(4-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 46348297
(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
(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
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-(2,5-dimethoxyphenyl)-5-ethyl-9-(3-methylphenyl)-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
CID 98224788
N-(2,5-dimethylphenyl)-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 46348410
(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
N-(2,4-difluorophenyl)-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 46348433
methyl 3-[[(9S)-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-carbonyl]amino]benzoate
CID 98330767

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-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?
The IUPAC name of N-(2,5-dimethoxyphenyl)-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 46348414) is N-(2,5-dimethoxyphenyl)-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.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-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?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-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 is CCc1ccc(C2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cc(OC)ccc2OC)cc1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-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?
The InChIKey is JEKDYXWEVOQIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O3/c1-5-23-13-15-24(16-14-23)31-29-12-9-19-36(29)32-27(22(2)35-38(32)25-10-7-6-8-11-25)21-37(31)33(39)34-28-20-26(40-3)17-18-30(28)41-4/h6-20,31H,5,21H2,1-4H3,(H,34,39).
What are the key properties of N-(2,5-dimethoxyphenyl)-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?
N-(2,5-dimethoxyphenyl)-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 has a molecular weight of 547.66 g/mol, XLogP of 6.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-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 is sourced from PubChem (CID 46348414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).