methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate

C23H30N4O4 — CID 58780252

About methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate

methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate (PubChem CID 58780252) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate.

Molecular Properties

• Compound Name: methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate
• PubChem CID: 58780252
• Molecular Formula: C23H30N4O4
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.23
• IUPAC Name: methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate
• SMILES: COC(=O)[C@H]1C/C=C\Cn2cc(c3ccccc32)CC(=O)N[C@@H](CCCCN)C(=O)N1
• InChI: InChI=1S/C23H30N4O4/c1-31-23(30)19-10-5-7-13-27-15-16(17-8-2-3-11-20(17)27)14-21(28)25-18(22(29)26-19)9-4-6-12-24/h2-3,5,7-8,11,15,18-19H,4,6,9-10,12-14,24H2,1H3,(H,25,28)(H,26,29)/b7-5-/t18-,19+/m0/s1
• InChIKey: HRPQGSYJYBTOOU-OBPWJEEHSA-N
• XLogP: 1.42
• TPSA: 115.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?

The IUPAC name of methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate (CID 58780252) is methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate.

What is the SMILES notation for methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?

The canonical SMILES for methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate is COC(=O)[C@H]1C/C=C\Cn2cc(c3ccccc32)CC(=O)N[C@@H](CCCCN)C(=O)N1.

What is the InChIKey of methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?

The InChIKey is HRPQGSYJYBTOOU-OBPWJEEHSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-31-23(30)19-10-5-7-13-27-15-16(17-8-2-3-11-20(17)27)14-21(28)25-18(22(29)26-19)9-4-6-12-24/h2-3,5,7-8,11,15,18-19H,4,6,9-10,12-14,24H2,1H3,(H,25,28)(H,26,29)/b7-5-/t18-,19+/m0/s1.

What are the key properties of methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate?

methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3Z,6R,9S)-9-(4-aminobutyl)-8,11-dioxo-1,7,10-triazatricyclo[11.6.1.014,19]icosa-3,13(20),14,16,18-pentaene-6-carboxylate is sourced from PubChem (CID 58780252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).