(1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H22N2O3S — CID 124773313

About (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124773313) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 124773313
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@H]2C(=O)c1cccs1
• InChI: InChI=1S/C27H22N2O3S/c1-16(17-8-3-2-4-9-17)29-26(31)21-22(27(29)32)24(25(30)20-12-7-15-33-20)28-14-13-18-10-5-6-11-19(18)23(21)28/h2-16,21-24H,1H3/t16-,21+,22-,23+,24-/m1/s1
• InChIKey: CBLUXPRLQMCWKL-HQFBCKHPSA-N
• XLogP: 4.70
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124773313) is (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is C[C@H](c1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1c3ccccc3C=CN1[C@H]2C(=O)c1cccs1.

What is the InChIKey of (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is CBLUXPRLQMCWKL-HQFBCKHPSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-16(17-8-3-2-4-9-17)29-26(31)21-22(27(29)32)24(25(30)20-12-7-15-33-20)28-14-13-18-10-5-6-11-19(18)23(21)28/h2-16,21-24H,1H3/t16-,21+,22-,23+,24-/m1/s1.

What are the key properties of (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 454.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11R,12R,16S)-14-[(1R)-1-phenylethyl]-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124773313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).