ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate

C29H31N7O3 — CID 11699326

About ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate (PubChem CID 11699326) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate
• PubChem CID: 11699326
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate
• SMILES: [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc4c3n2CCC4)cc1
• InChI: InChI=1S/C29H31N7O3/c1-2-39-26(37)12-15-36(24-7-3-4-13-32-24)29(38)21-16-20-6-5-14-35-25(34-23(17-21)27(20)35)18-33-22-10-8-19(9-11-22)28(30)31/h3-4,7-11,13,16-17,33H,2,5-6,12,14-15,18H2,1H3,(H3,30,31)
• InChIKey: DWXLKXRTUUBLBE-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 139.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate?

The IUPAC name of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate (CID 11699326) is ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate.

What is the SMILES notation for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate?

The canonical SMILES for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)cc4c3n2CCC4)cc1.

What is the InChIKey of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate?

The InChIKey is DWXLKXRTUUBLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-2-39-26(37)12-15-36(24-7-3-4-13-32-24)29(38)21-16-20-6-5-14-35-25(34-23(17-21)27(20)35)18-33-22-10-8-19(9-11-22)28(30)31/h3-4,7-11,13,16-17,33H,2,5-6,12,14-15,18H2,1H3,(H3,30,31).

What are the key properties of ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate?

ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate has a molecular weight of 525.61 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]-pyridin-2-ylamino]propanoate is sourced from PubChem (CID 11699326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).