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

C32H29N5O3 — CID 98330507

About 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

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 (PubChem CID 98330507) has the molecular formula C32H29N5O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 98330507
• Molecular Formula: C32H29N5O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.23
• IUPAC Name: 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
• SMILES: CCOC(=O)c1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccccc1
• InChI: InChI=1S/C32H29N5O3/c1-3-40-31(38)25-17-10-11-18-27(25)33-32(39)36-21-26-22(2)34-37(24-15-8-5-9-16-24)30(26)35-20-12-19-28(35)29(36)23-13-6-4-7-14-23/h4-20,29H,3,21H2,1-2H3,(H,33,39)/t29-/m1/s1
• InChIKey: PNBYSWNMIYRUNR-GDLZYMKVSA-N
• XLogP: 6.29
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)c1ccccc1NC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1ccccc1.

What is the InChIKey of 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?

The InChIKey is PNBYSWNMIYRUNR-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H29N5O3/c1-3-40-31(38)25-17-10-11-18-27(25)33-32(39)36-21-26-22(2)34-37(24-15-8-5-9-16-24)30(26)35-20-12-19-28(35)29(36)23-13-6-4-7-14-23/h4-20,29H,3,21H2,1-2H3,(H,33,39)/t29-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 531.62 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 98330507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).