(1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C21H25N3O4S — CID 175646414

About (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 175646414) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• PubChem CID: 175646414
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• SMILES: COCCN(C)C(=O)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccsc2)C1
• InChI: InChI=1S/C21H25N3O4S/c1-22(6-7-28-2)20(26)17-3-4-18-16-9-14(11-24(18)21(17)27)10-23(12-16)19(25)15-5-8-29-13-15/h3-5,8,13-14,16H,6-7,9-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: WHJFCORFTDQANN-GOEBONIOSA-N
• XLogP: 1.89
• TPSA: 71.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The IUPAC name of (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 175646414) is (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

What is the SMILES notation for (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The canonical SMILES for (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is COCCN(C)C(=O)c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccsc2)C1.

What is the InChIKey of (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

The InChIKey is WHJFCORFTDQANN-GOEBONIOSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-22(6-7-28-2)20(26)17-3-4-18-16-9-14(11-24(18)21(17)27)10-23(12-16)19(25)15-5-8-29-13-15/h3-5,8,13-14,16H,6-7,9-12H2,1-2H3/t14-,16+/m0/s1.

What are the key properties of (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?

(1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 415.52 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-(2-methoxyethyl)-N-methyl-6-oxo-11-(thiophene-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 175646414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).