3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile

C28H41N3O2Si — CID 58622018

About 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile

3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile (PubChem CID 58622018) has the molecular formula C28H41N3O2Si and a molecular weight of 479.74 g/mol. Its IUPAC name is 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile
• PubChem CID: 58622018
• Molecular Formula: C28H41N3O2Si
• Molecular Weight: 479.74 g/mol
• Exact Mass: 479.30
• IUPAC Name: 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC1C=NN(CCC#N)C12O
• InChI: InChI=1S/C28H41N3O2Si/c1-26(2,3)34(5,6)33-21-9-11-22-19(16-21)8-10-24-23(22)12-13-27(4)25(24)17-20-18-30-31(15-7-14-29)28(20,27)32/h9,11,16,18,20,23-25,32H,7-8,10,12-13,15,17H2,1-6H3/t20?,23?,24?,25?,27-,28?/m0/s1
• InChIKey: YLABKBWYCUQQJC-UMTPFVDQSA-N
• XLogP: 6.06
• TPSA: 68.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.74
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile?

The IUPAC name of 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile (CID 58622018) is 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile.

What is the SMILES notation for 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile?

The canonical SMILES for 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC1C=NN(CCC#N)C12O.

What is the InChIKey of 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile?

The InChIKey is YLABKBWYCUQQJC-UMTPFVDQSA-N. The full InChI is InChI=1S/C28H41N3O2Si/c1-26(2,3)34(5,6)33-21-9-11-22-19(16-21)8-10-24-23(22)12-13-27(4)25(24)17-20-18-30-31(15-7-14-29)28(20,27)32/h9,11,16,18,20,23-25,32H,7-8,10,12-13,15,17H2,1-6H3/t20?,23?,24?,25?,27-,28?/m0/s1.

What are the key properties of 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile?

3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile has a molecular weight of 479.74 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-16-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-9-methyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-5,13(18),14,16-tetraen-7-yl]propanenitrile is sourced from PubChem (CID 58622018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).