2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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

C52H60N8O9S — CID 171586799

About 2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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 171586799) has the molecular formula C52H60N8O9S and a molecular weight of 973.17 g/mol. Its IUPAC name is 2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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: 171586799
• Molecular Formula: C52H60N8O9S
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.42
• IUPAC Name: 2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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)cc1N1c2cc3cc[nH]c3nc2O[C@H]2COCC[C@H]21
• InChI: InChI=1S/C52H60N8O9S/c61-49(56-70(64,65)38-8-10-41(44(29-38)60(62)63)54-32-34-12-23-66-24-13-34)39-9-7-36(28-43(39)59-42-14-25-67-33-47(42)69-50-45(59)27-35-11-19-53-48(35)55-50)57-21-16-51(17-22-57)30-37(31-51)58-20-4-3-15-52(58)18-26-68-46-6-2-1-5-40(46)52/h1-2,5-11,19,27-29,34,37,42,47,54H,3-4,12-18,20-26,30-33H2,(H,53,55)(H,56,61)/t42-,47+,52-/m1/s1
• InChIKey: VKSHAAFDANWJIR-WOPAXDDLSA-N
• XLogP: 8.03
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	8.03
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-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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 171586799) is 2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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)cc1N1c2cc3cc[nH]c3nc2O[C@H]2COCC[C@H]21.

What is the InChIKey of 2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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 VKSHAAFDANWJIR-WOPAXDDLSA-N. The full InChI is InChI=1S/C52H60N8O9S/c61-49(56-70(64,65)38-8-10-41(44(29-38)60(62)63)54-32-34-12-23-66-24-13-34)39-9-7-36(28-43(39)59-42-14-25-67-33-47(42)69-50-45(59)27-35-11-19-53-48(35)55-50)57-21-16-51(17-22-57)30-37(31-51)58-20-4-3-15-52(58)18-26-68-46-6-2-1-5-40(46)52/h1-2,5-11,19,27-29,34,37,42,47,54H,3-4,12-18,20-26,30-33H2,(H,53,55)(H,56,61)/t42-,47+,52-/m1/s1.

What are the key properties of 2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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 973.17 g/mol, XLogP of 8.03, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8R)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-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 171586799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).