N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

C24H29N3O4 — CID 98133916

About N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide (PubChem CID 98133916) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide.

Molecular Properties

• Compound Name: N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
• PubChem CID: 98133916
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide
• SMILES: COc1ccccc1CCNC(=O)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C24H29N3O4/c1-31-21-7-3-2-5-18(21)11-12-25-22(28)9-10-23(29)26-14-17-13-19(16-26)20-6-4-8-24(30)27(20)15-17/h2-8,17,19H,9-16H2,1H3,(H,25,28)/t17-,19-/m0/s1
• InChIKey: BEFNEUNVEVOMOD-HKUYNNGSSA-N
• XLogP: 1.94
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

The IUPAC name of N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide (CID 98133916) is N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-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-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

The canonical SMILES for N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide is COc1ccccc1CCNC(=O)CCC(=O)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

The InChIKey is BEFNEUNVEVOMOD-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-31-21-7-3-2-5-18(21)11-12-25-22(28)9-10-23(29)26-14-17-13-19(16-26)20-6-4-8-24(30)27(20)15-17/h2-8,17,19H,9-16H2,1H3,(H,25,28)/t17-,19-/m0/s1.

What are the key properties of N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide?

N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide has a molecular weight of 423.51 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-methoxyphenyl)ethyl]-4-oxo-4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide is sourced from PubChem (CID 98133916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).