N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide

C22H31N3O4 — CID 162813366

About N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide

N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide (PubChem CID 162813366) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
• PubChem CID: 162813366
• Molecular Formula: C22H31N3O4
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.23
• IUPAC Name: N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide
• SMILES: COCCC(=O)N1C[C@H]2C[C@H](C1)c1ccc(NC(=O)C3CCCCC3)c(=O)n1C2
• InChI: InChI=1S/C22H31N3O4/c1-29-10-9-20(26)24-12-15-11-17(14-24)19-8-7-18(22(28)25(19)13-15)23-21(27)16-5-3-2-4-6-16/h7-8,15-17H,2-6,9-14H2,1H3,(H,23,27)/t15-,17-/m1/s1
• InChIKey: KETACYPKINPFGD-NVXWUHKLSA-N
• XLogP: 2.35
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide (CID 162813366) is N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide is COCCC(=O)N1C[C@H]2C[C@H](C1)c1ccc(NC(=O)C3CCCCC3)c(=O)n1C2.

What is the InChIKey of N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

The InChIKey is KETACYPKINPFGD-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-29-10-9-20(26)24-12-15-11-17(14-24)19-8-7-18(22(28)25(19)13-15)23-21(27)16-5-3-2-4-6-16/h7-8,15-17H,2-6,9-14H2,1H3,(H,23,27)/t15-,17-/m1/s1.

What are the key properties of N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide?

N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide has a molecular weight of 401.51 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9R)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]cyclohexanecarboxamide is sourced from PubChem (CID 162813366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).