Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane

C₂₁H₃₅N₅O₅ — CID 155731726

About Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane

Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane (PubChem CID 155731726) has the molecular formula C₂₁H₃₅N₅O₅ and a molecular weight of 437.54 g/mol. Its IUPAC name is tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane.

Molecular Properties

• Compound Name: Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane
• PubChem CID: 155731726
• Molecular Formula: C₂₁H₃₅N₅O₅
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.26
• IUPAC Name: tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane
• SMILES: CC.CON(C)C(=O)C1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)OC(C)(C)C)C3
• InChI: InChI=1S/C19H29N5O5.C2H6/c1-19(2,3)29-18(27)23-8-7-14-13(11-23)15-17(26)21(4)9-12(10-24(15)20-14)16(25)22(5)28-6;1-2/h12H,7-11H2,1-6H3;1-2H3
• InChIKey: GNRYSXQHZJFXOL-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 97.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane?

The IUPAC name of Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane (CID 155731726) is tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane.

What is the SMILES notation for Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane?

The canonical SMILES for Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane is CC.CON(C)C(=O)C1CN(C)C(=O)c2c3c(nn2C1)CCN(C(=O)OC(C)(C)C)C3.

What is the InChIKey of Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane?

The InChIKey is GNRYSXQHZJFXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5.C2H6/c1-19(2,3)29-18(27)23-8-7-14-13(11-23)15-17(26)21(4)9-12(10-24(15)20-14)16(25)22(5)28-6;1-2/h12H,7-11H2,1-6H3;1-2H3.

What are the key properties of Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane?

Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane has a molecular weight of 437.54 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane is sourced from PubChem (CID 155731726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155731726 — identifiers, structure, computed properties (public domain)

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