4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide

C55H70N8O10SSi — CID 164551342

About 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide

4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide (PubChem CID 164551342) has the molecular formula C55H70N8O10SSi and a molecular weight of 1063.36 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide
• PubChem CID: 164551342
• Molecular Formula: C55H70N8O10SSi
• Molecular Weight: 1063.36 g/mol
• Exact Mass: 1062.47
• IUPAC Name: 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide
• SMILES: Cc1ccccc1[C@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6ccn(COCC[Si](C)(C)C)c6nc5O[C@@H]5COC[C@H]54)c3)CC2)C1
• InChI: InChI=1S/C55H70N8O10SSi/c1-37-7-5-6-8-43(37)49-33-70-24-21-61(49)41-30-55(31-41)16-19-59(20-17-55)40-9-11-44(53(64)58-74(67,68)42-10-12-45(47(29-42)63(65)66)56-32-38-14-22-69-23-15-38)46(28-40)62-48-27-39-13-18-60(36-71-25-26-75(2,3)4)52(39)57-54(48)73-51-35-72-34-50(51)62/h5-13,18,27-29,38,41,49-51,56H,14-17,19-26,30-36H2,1-4H3,(H,58,64)/t49-,50-,51-/m1/s1
• InChIKey: SYGFKRKLGKSCBX-NPGPNXQJSA-N
• XLogP: 8.64
• TPSA: 192.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.36
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

The IUPAC name of 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide (CID 164551342) is 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide.

What is the SMILES notation for 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

The canonical SMILES for 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide is Cc1ccccc1[C@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6ccn(COCC[Si](C)(C)C)c6nc5O[C@@H]5COC[C@H]54)c3)CC2)C1.

What is the InChIKey of 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

The InChIKey is SYGFKRKLGKSCBX-NPGPNXQJSA-N. The full InChI is InChI=1S/C55H70N8O10SSi/c1-37-7-5-6-8-43(37)49-33-70-24-21-61(49)41-30-55(31-41)16-19-59(20-17-55)40-9-11-44(53(64)58-74(67,68)42-10-12-45(47(29-42)63(65)66)56-32-38-14-22-69-23-15-38)46(28-40)62-48-27-39-13-18-60(36-71-25-26-75(2,3)4)52(39)57-54(48)73-51-35-72-34-50(51)62/h5-13,18,27-29,38,41,49-51,56H,14-17,19-26,30-36H2,1-4H3,(H,58,64)/t49-,50-,51-/m1/s1.

What are the key properties of 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide has a molecular weight of 1063.36 g/mol, XLogP of 8.64, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3S)-3-(2-methylphenyl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide is sourced from PubChem (CID 164551342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).