2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

C64H76N10O11S — CID 168956055

About 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide

2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 168956055) has the molecular formula C64H76N10O11S and a molecular weight of 1193.44 g/mol. Its IUPAC name is 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

Molecular Properties

• Compound Name: 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 168956055
• Molecular Formula: C64H76N10O11S
• Molecular Weight: 1193.44 g/mol
• Exact Mass: 1192.54
• IUPAC Name: 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: Cc1ccccc1[C@@H]1CN([C@@H](C)c2cn(C)c(=O)c3c2C(C)(C)CCO3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C64H76N10O11S/c1-38-8-6-7-9-45(38)53-35-71(39(2)47-34-69(5)62(76)58-56(47)63(3,4)18-27-83-58)22-23-72(53)43-32-64(33-43)16-20-70(21-17-64)42-10-11-46(50(29-42)73-49-15-26-82-37-55(49)85-61-52(73)28-41-12-19-65-59(41)67-61)60(75)68-86(79,80)44-30-51(74(77)78)57-54(31-44)84-36-48(66-57)40-13-24-81-25-14-40/h6-12,19,28-31,34,39-40,43,48-49,53,55,66H,13-18,20-27,32-33,35-37H2,1-5H3,(H,65,67)(H,68,75)/t39-,48-,49-,53-,55-/m0/s1
• InChIKey: QFTFGMHKFBXPBY-RBMOYPPISA-N
• XLogP: 8.81
• TPSA: 228.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.44
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The IUPAC name of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 168956055) is 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide.

What is the SMILES notation for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The canonical SMILES for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is Cc1ccccc1[C@@H]1CN([C@@H](C)c2cn(C)c(=O)c3c2C(C)(C)CCO3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@H](C4CCOCC4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is QFTFGMHKFBXPBY-RBMOYPPISA-N. The full InChI is InChI=1S/C64H76N10O11S/c1-38-8-6-7-9-45(38)53-35-71(39(2)47-34-69(5)62(76)58-56(47)63(3,4)18-27-83-58)22-23-72(53)43-32-64(33-43)16-20-70(21-17-64)42-10-11-46(50(29-42)73-49-15-26-82-37-55(49)85-61-52(73)28-41-12-19-65-59(41)67-61)60(75)68-86(79,80)44-30-51(74(77)78)57-54(31-44)84-36-48(66-57)40-13-24-81-25-14-40/h6-12,19,28-31,34,39-40,43,48-49,53,55,66H,13-18,20-27,32-33,35-37H2,1-5H3,(H,65,67)(H,68,75)/t39-,48-,49-,53-,55-/m0/s1.

What are the key properties of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1193.44 g/mol, XLogP of 8.81, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-4-[2-[(2R)-2-(2-methylphenyl)-4-[(1S)-1-(4,4,7-trimethyl-8-oxo-2,3-dihydropyrano[2,3-c]pyridin-5-yl)ethyl]piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-(oxan-4-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 168956055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).