ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate

C27H34N6O5 — CID 18822490

About ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate (PubChem CID 18822490) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
• PubChem CID: 18822490
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate
• SMILES: [H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1
• InChI: InChI=1S/C27H34N6O5/c1-3-38-27(36)19-6-9-31(10-7-19)25(34)20-17-21-24(29-23-18(2)5-4-8-33(23)26(21)35)32(22(20)28)12-11-30-13-15-37-16-14-30/h4-5,8,17,19,28H,3,6-7,9-16H2,1-2H3/b28-22-
• InChIKey: FDYJGAOUXPRRHS-SLMZUGIISA-N
• XLogP: 1.18
• TPSA: 122.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate (CID 18822490) is ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate is [H]/N=c1/c(C(=O)N2CCC(C(=O)OCC)CC2)cc2c(=O)n3cccc(C)c3nc2n1CCN1CCOCC1.

What is the InChIKey of ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

The InChIKey is FDYJGAOUXPRRHS-SLMZUGIISA-N. The full InChI is InChI=1S/C27H34N6O5/c1-3-38-27(36)19-6-9-31(10-7-19)25(34)20-17-21-24(29-23-18(2)5-4-8-33(23)26(21)35)32(22(20)28)12-11-30-13-15-37-16-14-30/h4-5,8,17,19,28H,3,6-7,9-16H2,1-2H3/b28-22-.

What are the key properties of ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate?

ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 522.61 g/mol, XLogP of 1.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[6-imino-11-methyl-7-(2-morpholin-4-ylethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 18822490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).