2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C53H62N8O9S — CID 171586761

About 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 171586761) has the molecular formula C53H62N8O9S and a molecular weight of 987.19 g/mol. Its IUPAC name is 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 171586761
• Molecular Formula: C53H62N8O9S
• Molecular Weight: 987.19 g/mol
• Exact Mass: 986.44
• IUPAC Name: 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCCC[C@]24CCOc2ccccc24)C3)cc1N1C[C@H]2CCOC[C@H]2Oc2nc3[nH]ccc3cc21
• InChI: InChI=1S/C53H62N8O9S/c62-50(57-71(65,66)40-8-10-43(45(29-40)61(63)64)55-32-35-12-23-67-24-13-35)41-9-7-38(28-44(41)59-33-37-14-25-68-34-48(37)70-51-46(59)27-36-11-19-54-49(36)56-51)58-21-16-52(17-22-58)30-39(31-52)60-20-4-3-15-53(60)18-26-69-47-6-2-1-5-42(47)53/h1-2,5-11,19,27-29,35,37,39,48,55H,3-4,12-18,20-26,30-34H2,(H,54,56)(H,57,62)/t37-,48-,53-/m1/s1
• InChIKey: UZGZBYKHJVQHPM-MOYZORSCSA-N
• XLogP: 8.28
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.19
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 171586761) is 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCCC[C@]24CCOc2ccccc24)C3)cc1N1C[C@H]2CCOC[C@H]2Oc2nc3[nH]ccc3cc21.

What is the InChIKey of 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is UZGZBYKHJVQHPM-MOYZORSCSA-N. The full InChI is InChI=1S/C53H62N8O9S/c62-50(57-71(65,66)40-8-10-43(45(29-40)61(63)64)55-32-35-12-23-67-24-13-35)41-9-7-38(28-44(41)59-33-37-14-25-68-34-48(37)70-51-46(59)27-36-11-19-54-49(36)56-51)58-21-16-52(17-22-58)30-39(31-52)60-20-4-3-15-53(60)18-26-69-47-6-2-1-5-42(47)53/h1-2,5-11,19,27-29,35,37,39,48,55H,3-4,12-18,20-26,30-34H2,(H,54,56)(H,57,62)/t37-,48-,53-/m1/s1.

What are the key properties of 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 987.19 g/mol, XLogP of 8.28, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,8R)-2,5-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(4R)-spiro[2,3-dihydrochromene-4,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 171586761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).