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

C65H81N13O12S2 — CID 175908220

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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (PubChem CID 175908220) has the molecular formula C65H81N13O12S2 and a molecular weight of 1300.58 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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• PubChem CID: 175908220
• Molecular Formula: C65H81N13O12S2
• Molecular Weight: 1300.58 g/mol
• Exact Mass: 1299.56
• 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]-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]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide
• SMILES: COc1cc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc7c(c([N+](=O)[O-])c6)N[C@H](CN6CCN(S(=O)(=O)C(C)C)CC6)CO7)c(N6c7cc8cc[nH]c8nc7O[C@H]7COCC[C@@H]76)c5)CC4)C3)[C@H](c3ccccc3C)C2)cnc1N1CCOCC1
• InChI: InChI=1S/C65H81N13O12S2/c1-42(2)92(84,85)75-21-18-71(19-22-75)38-46-40-89-57-33-49(32-54(78(80)81)60(57)68-46)91(82,83)70-63(79)51-10-9-47(31-53(51)77-52-12-26-88-41-59(52)90-64-55(77)30-45-11-15-66-61(45)69-64)73-16-13-65(14-17-73)34-48(35-65)76-23-20-72(39-56(76)50-8-6-5-7-43(50)3)37-44-29-58(86-4)62(67-36-44)74-24-27-87-28-25-74/h5-11,15,29-33,36,42,46,48,52,56,59,68H,12-14,16-28,34-35,37-41H2,1-4H3,(H,66,69)(H,70,79)/t46-,52+,56+,59+/m1/s1
• InChIKey: YUEFUMULFUIDOQ-XBFJLMMYSA-N
• XLogP: 6.66
• TPSA: 262.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.58
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide (CID 175908220) 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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is COc1cc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc7c(c([N+](=O)[O-])c6)N[C@H](CN6CCN(S(=O)(=O)C(C)C)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]-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]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide?

The InChIKey is YUEFUMULFUIDOQ-XBFJLMMYSA-N. The full InChI is InChI=1S/C65H81N13O12S2/c1-42(2)92(84,85)75-21-18-71(19-22-75)38-46-40-89-57-33-49(32-54(78(80)81)60(57)68-46)91(82,83)70-63(79)51-10-9-47(31-53(51)77-52-12-26-88-41-59(52)90-64-55(77)30-45-11-15-66-61(45)69-64)73-16-13-65(14-17-73)34-48(35-65)76-23-20-72(39-56(76)50-8-6-5-7-43(50)3)37-44-29-58(86-4)62(67-36-44)74-24-27-87-28-25-74/h5-11,15,29-33,36,42,46,48,52,56,59,68H,12-14,16-28,34-35,37-41H2,1-4H3,(H,66,69)(H,70,79)/t46-,52+,56+,59+/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]-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]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide has a molecular weight of 1300.58 g/mol, XLogP of 6.66, 16 rotatable bonds, 3 hydrogen bond donors, and 21 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)-4-[(5-methoxy-6-morpholin-4-yl-3-pyridinyl)methyl]-2-(2-methylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[[(3R)-5-nitro-3-[(4-propan-2-ylsulfonylpiperazin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]benzamide is sourced from PubChem (CID 175908220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).