(1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C23H33N3O4 — CID 172666625

About (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172666625) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• PubChem CID: 172666625
• Molecular Formula: C23H33N3O4
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.25
• IUPAC Name: (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
• SMILES: CCOCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(C(=O)NCC3CCCCC3)c(=O)n1C2
• InChI: InChI=1S/C23H33N3O4/c1-2-30-15-21(27)25-12-17-10-18(14-25)20-9-8-19(23(29)26(20)13-17)22(28)24-11-16-6-4-3-5-7-16/h8-9,16-18H,2-7,10-15H2,1H3,(H,24,28)/t17-,18+/m0/s1
• InChIKey: JELMWFCPILLSTJ-ZWKOTPCHSA-N
• XLogP: 2.14
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172666625) is (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

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

The canonical SMILES for (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is CCOCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(C(=O)NCC3CCCCC3)c(=O)n1C2.

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

The InChIKey is JELMWFCPILLSTJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-2-30-15-21(27)25-12-17-10-18(14-25)20-9-8-19(23(29)26(20)13-17)22(28)24-11-16-6-4-3-5-7-16/h8-9,16-18H,2-7,10-15H2,1H3,(H,24,28)/t17-,18+/m0/s1.

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

(1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 415.53 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-(cyclohexylmethyl)-11-(2-ethoxyacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172666625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).