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-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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

C63H74N10O11S — CID 168956245

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-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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 168956245) has the molecular formula C63H74N10O11S and a molecular weight of 1179.41 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-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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: 168956245
• Molecular Formula: C63H74N10O11S
• Molecular Weight: 1179.41 g/mol
• Exact Mass: 1178.53
• 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-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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: COc1nc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc7c(c([N+](=O)[O-])c6)N[C@H](C6CCOCC6)CO7)c(N6c7cc8cc[nH]c8nc7O[C@H]7COCC[C@@H]76)c5)CC4)C3)[C@H](c3ccccc3C)C2)cc2c1OCCC2(C)C
• InChI: InChI=1S/C63H74N10O11S/c1-38-7-5-6-8-45(38)53-35-69(34-41-28-47-57(61(65-41)79-4)82-26-17-62(47,2)3)21-22-71(53)43-32-63(33-43)15-19-70(20-16-63)42-9-10-46(50(29-42)72-49-14-25-81-37-55(49)84-60-52(72)27-40-11-18-64-58(40)67-60)59(74)68-85(77,78)44-30-51(73(75)76)56-54(31-44)83-36-48(66-56)39-12-23-80-24-13-39/h5-11,18,27-31,39,43,48-49,53,55,66H,12-17,19-26,32-37H2,1-4H3,(H,64,67)(H,68,74)/t48-,49-,53-,55-/m0/s1
• InChIKey: UMGMQIZKFYOJBY-VLGSXRIWSA-N
• XLogP: 8.96
• TPSA: 228.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.41
LogP ≤ 5	8.96
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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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 168956245) 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-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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 COc1nc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6cc7c(c([N+](=O)[O-])c6)N[C@H](C6CCOCC6)CO7)c(N6c7cc8cc[nH]c8nc7O[C@H]7COCC[C@@H]76)c5)CC4)C3)[C@H](c3ccccc3C)C2)cc2c1OCCC2(C)C.

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-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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 UMGMQIZKFYOJBY-VLGSXRIWSA-N. The full InChI is InChI=1S/C63H74N10O11S/c1-38-7-5-6-8-45(38)53-35-69(34-41-28-47-57(61(65-41)79-4)82-26-17-62(47,2)3)21-22-71(53)43-32-63(33-43)15-19-70(20-16-63)42-9-10-46(50(29-42)72-49-14-25-81-37-55(49)84-60-52(72)27-40-11-18-64-58(40)67-60)59(74)68-85(77,78)44-30-51(73(75)76)56-54(31-44)83-36-48(66-56)39-12-23-80-24-13-39/h5-11,18,27-31,39,43,48-49,53,55,66H,12-17,19-26,32-37H2,1-4H3,(H,64,67)(H,68,74)/t48-,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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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 1179.41 g/mol, XLogP of 8.96, 12 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)-4-[(8-methoxy-4,4-dimethyl-2,3-dihydropyrano[2,3-c]pyridin-6-yl)methyl]-2-(2-methylphenyl)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 168956245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).