ethyl 3-[[(9R)-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-carbonyl]amino]propanoate

C30H33N5O3 — CID 92892528

About ethyl 3-[[(9R)-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-carbonyl]amino]propanoate

ethyl 3-[[(9R)-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-carbonyl]amino]propanoate (PubChem CID 92892528) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is ethyl 3-[[(9R)-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-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[(9R)-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-carbonyl]amino]propanoate
• PubChem CID: 92892528
• Molecular Formula: C30H33N5O3
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.26
• IUPAC Name: ethyl 3-[[(9R)-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-carbonyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(C)c1
• InChI: InChI=1S/C30H33N5O3/c1-4-25-24-20-34(30(37)31-17-16-27(36)38-5-2)28(22-12-9-11-21(3)19-22)26-15-10-18-33(26)29(24)35(32-25)23-13-7-6-8-14-23/h6-15,18-19,28H,4-5,16-17,20H2,1-3H3,(H,31,37)/t28-/m1/s1
• InChIKey: SAJMRXNEEFQXJA-MUUNZHRXSA-N
• XLogP: 5.10
• TPSA: 81.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[[(9R)-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-carbonyl]amino]propanoate (CID 92892528) is ethyl 3-[[(9R)-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-carbonyl]amino]propanoate.

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

The canonical SMILES for ethyl 3-[[(9R)-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-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1Cc2c(CC)nn(-c3ccccc3)c2-n2cccc2[C@H]1c1cccc(C)c1.

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

The InChIKey is SAJMRXNEEFQXJA-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-4-25-24-20-34(30(37)31-17-16-27(36)38-5-2)28(22-12-9-11-21(3)19-22)26-15-10-18-33(26)29(24)35(32-25)23-13-7-6-8-14-23/h6-15,18-19,28H,4-5,16-17,20H2,1-3H3,(H,31,37)/t28-/m1/s1.

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

ethyl 3-[[(9R)-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-carbonyl]amino]propanoate has a molecular weight of 511.63 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(9R)-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-carbonyl]amino]propanoate is sourced from PubChem (CID 92892528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).