ethyl 3-[[(9S)-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-carbonyl]amino]benzoate

C33H31N5O3 — CID 98330622

About ethyl 3-[[(9S)-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-carbonyl]amino]benzoate

ethyl 3-[[(9S)-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-carbonyl]amino]benzoate (PubChem CID 98330622) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 3-[[(9S)-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-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[[(9S)-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-carbonyl]amino]benzoate
• PubChem CID: 98330622
• Molecular Formula: C33H31N5O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.24
• IUPAC Name: ethyl 3-[[(9S)-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-carbonyl]amino]benzoate
• SMILES: CCOC(=O)c1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C)cc2)c1
• InChI: InChI=1S/C33H31N5O3/c1-4-41-32(39)25-10-8-11-26(20-25)34-33(40)37-21-28-23(3)35-38(27-12-6-5-7-13-27)31(28)36-19-9-14-29(36)30(37)24-17-15-22(2)16-18-24/h5-20,30H,4,21H2,1-3H3,(H,34,40)/t30-/m0/s1
• InChIKey: ADYDDUSMGSQVOA-PMERELPUSA-N
• XLogP: 6.59
• 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	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(9S)-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-carbonyl]amino]benzoate?

The IUPAC name of ethyl 3-[[(9S)-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-carbonyl]amino]benzoate (CID 98330622) is ethyl 3-[[(9S)-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-carbonyl]amino]benzoate.

What is the SMILES notation for ethyl 3-[[(9S)-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-carbonyl]amino]benzoate?

The canonical SMILES for ethyl 3-[[(9S)-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-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3[C@@H]2c2ccc(C)cc2)c1.

What is the InChIKey of ethyl 3-[[(9S)-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-carbonyl]amino]benzoate?

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

What are the key properties of ethyl 3-[[(9S)-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-carbonyl]amino]benzoate?

ethyl 3-[[(9S)-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-carbonyl]amino]benzoate has a molecular weight of 545.64 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(9S)-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-carbonyl]amino]benzoate is sourced from PubChem (CID 98330622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).