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

C33H31N5O3 — CID 98330767

About 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

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 (PubChem CID 98330767) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98330767
• Molecular Formula: C33H31N5O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.24
• IUPAC Name: 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
• SMILES: CCc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cccc(C(=O)OC)c2)cc1
• InChI: InChI=1S/C33H31N5O3/c1-4-23-15-17-24(18-16-23)30-29-14-9-19-36(29)31-28(22(2)35-38(31)27-12-6-5-7-13-27)21-37(30)33(40)34-26-11-8-10-25(20-26)32(39)41-3/h5-20,30H,4,21H2,1-3H3,(H,34,40)/t30-/m0/s1
• InChIKey: ZYWODADWQWBDCZ-PMERELPUSA-N
• XLogP: 6.46
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1ccc([C@H]2c3cccn3-c3c(c(C)nn3-c3ccccc3)CN2C(=O)Nc2cccc(C(=O)OC)c2)cc1.

What is the InChIKey of 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?

The InChIKey is ZYWODADWQWBDCZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-4-23-15-17-24(18-16-23)30-29-14-9-19-36(29)31-28(22(2)35-38(31)27-12-6-5-7-13-27)21-37(30)33(40)34-26-11-8-10-25(20-26)32(39)41-3/h5-20,30H,4,21H2,1-3H3,(H,34,40)/t30-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 545.64 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98330767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).