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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C64H78N12O11S — CID 168954591

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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 168954591) has the molecular formula C64H78N12O11S and a molecular weight of 1223.47 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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 168954591
• Molecular Formula: C64H78N12O11S
• Molecular Weight: 1223.47 g/mol
• Exact Mass: 1222.56
• 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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COc1cc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc7c(c([N+](=O)[O-])c6)N[C@H](CN6CCC(C)(O)CC6)CO7)c(N6c7cc8cc[nH]c8nc7O[C@H]7COCC[C@@H]76)c5)CC4)C3)[C@H](c3ccccc3C)C2)cnc1N1CCOCC1
• InChI: InChI=1S/C64H78N12O11S/c1-41-6-4-5-7-48(41)54-38-71(36-42-28-56(83-3)60(66-35-42)73-23-26-84-27-24-73)21-22-74(54)46-33-64(34-46)14-19-72(20-15-64)45-8-9-49(51(30-45)75-50-11-25-85-40-57(50)87-62-53(75)29-43-10-16-65-59(43)68-62)61(77)69-88(81,82)47-31-52(76(79)80)58-55(32-47)86-39-44(67-58)37-70-17-12-63(2,78)13-18-70/h4-10,16,28-32,35,44,46,50,54,57,67,78H,11-15,17-27,33-34,36-40H2,1-3H3,(H,65,68)(H,69,77)/t44-,50+,54+,57+/m1/s1
• InChIKey: KWXIWPAVVJGYBA-JMFAKPELSA-N
• XLogP: 7.15
• TPSA: 245.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1223.47
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 168954591) 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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is COc1cc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc7c(c([N+](=O)[O-])c6)N[C@H](CN6CCC(C)(O)CC6)CO7)c(N6c7cc8cc[nH]c8nc7O[C@H]7COCC[C@@H]76)c5)CC4)C3)[C@H](c3ccccc3C)C2)cnc1N1CCOCC1.

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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is KWXIWPAVVJGYBA-JMFAKPELSA-N. The full InChI is InChI=1S/C64H78N12O11S/c1-41-6-4-5-7-48(41)54-38-71(36-42-28-56(83-3)60(66-35-42)73-23-26-84-27-24-73)21-22-74(54)46-33-64(34-46)14-19-72(20-15-64)45-8-9-49(51(30-45)75-50-11-25-85-40-57(50)87-62-53(75)29-43-10-16-65-59(43)68-62)61(77)69-88(81,82)47-31-52(76(79)80)58-55(32-47)86-39-44(67-58)37-70-17-12-63(2,78)13-18-70/h4-10,16,28-32,35,44,46,50,54,57,67,78H,11-15,17-27,33-34,36-40H2,1-3H3,(H,65,68)(H,69,77)/t44-,50+,54+,57+/m1/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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1223.47 g/mol, XLogP of 7.15, 14 rotatable bonds, 4 hydrogen bond donors, and 20 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]-N-[[(3R)-3-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-5-nitro-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2R)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 168954591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).