ethyl 2-[4-[(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]phenyl]acetate

C33H31N5O3 — CID 46348180

About ethyl 2-[4-[(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]phenyl]acetate

ethyl 2-[4-[(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]phenyl]acetate (PubChem CID 46348180) has the molecular formula C33H31N5O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 2-[4-[(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]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(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]phenyl]acetate
• PubChem CID: 46348180
• Molecular Formula: C33H31N5O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.24
• IUPAC Name: ethyl 2-[4-[(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]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccccc2)cc1
• InChI: InChI=1S/C33H31N5O3/c1-3-41-30(39)21-24-16-18-26(19-17-24)34-33(40)37-22-28-23(2)35-38(27-13-8-5-9-14-27)32(28)36-20-10-15-29(36)31(37)25-11-6-4-7-12-25/h4-20,31H,3,21-22H2,1-2H3,(H,34,40)
• InChIKey: KZJRHIXVTSJVGR-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(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]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[(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]phenyl]acetate (CID 46348180) is ethyl 2-[4-[(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]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[(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]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[(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]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2Cc3c(C)nn(-c4ccccc4)c3-n3cccc3C2c2ccccc2)cc1.

What is the InChIKey of ethyl 2-[4-[(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]phenyl]acetate?

The InChIKey is KZJRHIXVTSJVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O3/c1-3-41-30(39)21-24-16-18-26(19-17-24)34-33(40)37-22-28-23(2)35-38(27-13-8-5-9-14-27)32(28)36-20-10-15-29(36)31(37)25-11-6-4-7-12-25/h4-20,31H,3,21-22H2,1-2H3,(H,34,40).

What are the key properties of ethyl 2-[4-[(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]phenyl]acetate?

ethyl 2-[4-[(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]phenyl]acetate has a molecular weight of 545.64 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(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]phenyl]acetate is sourced from PubChem (CID 46348180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).