methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

C28H26N4O4 — CID 71682110

About methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate

methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (PubChem CID 71682110) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.

Molecular Properties

• Compound Name: methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
• PubChem CID: 71682110
• Molecular Formula: C28H26N4O4
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.20
• IUPAC Name: methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate
• SMILES: CCCCCn1c(=O)c2ccccc2c2nc3n(Cc4ccco4)c4ccc(C(=O)OC)cc4n3c21
• InChI: InChI=1S/C28H26N4O4/c1-3-4-7-14-30-25-24(20-10-5-6-11-21(20)26(30)33)29-28-31(17-19-9-8-15-36-19)22-13-12-18(27(34)35-2)16-23(22)32(25)28/h5-6,8-13,15-16H,3-4,7,14,17H2,1-2H3
• InChIKey: JIOJOARWMSLXDL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

The IUPAC name of methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate (CID 71682110) is methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate.

What is the SMILES notation for methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

The canonical SMILES for methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is CCCCCn1c(=O)c2ccccc2c2nc3n(Cc4ccco4)c4ccc(C(=O)OC)cc4n3c21.

What is the InChIKey of methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

The InChIKey is JIOJOARWMSLXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-3-4-7-14-30-25-24(20-10-5-6-11-21(20)26(30)33)29-28-31(17-19-9-8-15-36-19)22-13-12-18(27(34)35-2)16-23(22)32(25)28/h5-6,8-13,15-16H,3-4,7,14,17H2,1-2H3.

What are the key properties of methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate?

methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-(furan-2-ylmethyl)-19-oxo-20-pentyl-2,9,11,20-tetrazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17-octaene-5-carboxylate is sourced from PubChem (CID 71682110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).