N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

C22H31N3O4 — CID 171156971

About N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide (PubChem CID 171156971) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide.

Molecular Properties

• Compound Name: N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
• PubChem CID: 171156971
• Molecular Formula: C22H31N3O4
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.23
• IUPAC Name: N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
• SMILES: CC1(C)CC(NC(=O)CCC(=O)N2CC3C[C@@H](C2)c2cccc(=O)n2C3)CCO1
• InChI: InChI=1S/C22H31N3O4/c1-22(2)11-17(8-9-29-22)23-19(26)6-7-20(27)24-12-15-10-16(14-24)18-4-3-5-21(28)25(18)13-15/h3-5,15-17H,6-14H2,1-2H3,(H,23,26)/t15?,16-,17?/m0/s1
• InChIKey: KODISCIDTNBMAM-CGZBRXJRSA-N
• XLogP: 1.65
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

The IUPAC name of N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide (CID 171156971) is N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide.

What is the SMILES notation for N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

The canonical SMILES for N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide is CC1(C)CC(NC(=O)CCC(=O)N2CC3C[C@@H](C2)c2cccc(=O)n2C3)CCO1.

What is the InChIKey of N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

The InChIKey is KODISCIDTNBMAM-CGZBRXJRSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-22(2)11-17(8-9-29-22)23-19(26)6-7-20(27)24-12-15-10-16(14-24)18-4-3-5-21(28)25(18)13-15/h3-5,15-17H,6-14H2,1-2H3,(H,23,26)/t15?,16-,17?/m0/s1.

What are the key properties of N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide has a molecular weight of 401.51 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-dimethyloxan-4-yl)-4-oxo-4-[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide is sourced from PubChem (CID 171156971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).