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

C50H56N8O9S — CID 164551578

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

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 164551578) has the molecular formula C50H56N8O9S and a molecular weight of 945.11 g/mol. Its IUPAC name is 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 164551578
• Molecular Formula: C50H56N8O9S
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.39
• IUPAC Name: 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-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@]24COc2ccccc24)C3)cc1N1c2cc3cc[nH]c3nc2O[C@@H]2COC[C@H]21
• InChI: InChI=1S/C50H56N8O9S/c59-47(54-68(62,63)36-8-10-39(41(25-36)58(60)61)52-28-32-12-21-64-22-13-32)37-9-7-34(24-40(37)57-42-23-33-11-17-51-46(33)53-48(42)67-45-30-65-29-43(45)57)55-19-15-49(16-20-55)26-35(27-49)56-18-4-3-14-50(56)31-66-44-6-2-1-5-38(44)50/h1-2,5-11,17,23-25,32,35,43,45,52H,3-4,12-16,18-22,26-31H2,(H,51,53)(H,54,59)/t43-,45-,50-/m1/s1
• InChIKey: PWODTSVOJYJGJQ-BISYWMIKSA-N
• XLogP: 7.25
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	7.25
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-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 164551578) is 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

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

The canonical SMILES for 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-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@]24COc2ccccc24)C3)cc1N1c2cc3cc[nH]c3nc2O[C@@H]2COC[C@H]21.

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

The InChIKey is PWODTSVOJYJGJQ-BISYWMIKSA-N. The full InChI is InChI=1S/C50H56N8O9S/c59-47(54-68(62,63)36-8-10-39(41(25-36)58(60)61)52-28-32-12-21-64-22-13-32)37-9-7-34(24-40(37)57-42-23-33-11-17-51-46(33)53-48(42)67-45-30-65-29-43(45)57)55-19-15-49(16-20-55)26-35(27-49)56-18-4-3-14-50(56)31-66-44-6-2-1-5-38(44)50/h1-2,5-11,17,23-25,32,35,43,45,52H,3-4,12-16,18-22,26-31H2,(H,51,53)(H,54,59)/t43-,45-,50-/m1/s1.

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

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 945.11 g/mol, XLogP of 7.25, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3S)-spiro[2H-1-benzofuran-3,2'-piperidine]-1'-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 164551578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).