(10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C25H24N2O4 — CID 51461012

About (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

(10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 51461012) has the molecular formula C25H24N2O4 and a molecular weight of 416.48 g/mol. Its IUPAC name is (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 51461012
• Molecular Formula: C25H24N2O4
• Molecular Weight: 416.48 g/mol
• Exact Mass: 416.17
• IUPAC Name: (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccccc1
• InChI: InChI=1S/C25H24N2O4/c1-31-15-7-14-26-24(29)20-19-13-12-16-8-5-6-11-18(16)27(19)22(21(20)25(26)30)23(28)17-9-3-2-4-10-17/h2-6,8-13,19-22H,7,14-15H2,1H3/t19-,20-,21+,22-/m0/s1
• InChIKey: HZUAFMAHJJKZTE-KJJMTIBFSA-N
• XLogP: 2.79
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.48
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 51461012) is (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccccc1.

What is the InChIKey of (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is HZUAFMAHJJKZTE-KJJMTIBFSA-N. The full InChI is InChI=1S/C25H24N2O4/c1-31-15-7-14-26-24(29)20-19-13-12-16-8-5-6-11-18(16)27(19)22(21(20)25(26)30)23(28)17-9-3-2-4-10-17/h2-6,8-13,19-22H,7,14-15H2,1H3/t19-,20-,21+,22-/m0/s1.

What are the key properties of (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

(10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 416.48 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,15R,16S)-16-benzoyl-13-(3-methoxypropyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 51461012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).