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-pyridin-3-ylpiperazin-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

C56H62N10O9S — CID 168956394

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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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 168956394) has the molecular formula C56H62N10O9S and a molecular weight of 1051.24 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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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: 168956394
• Molecular Formula: C56H62N10O9S
• Molecular Weight: 1051.24 g/mol
• Exact Mass: 1050.44
• 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-pyridin-3-ylpiperazin-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(c2cccnc2)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/C56H62N10O9S/c1-35-5-2-3-7-42(35)49-32-63(39-6-4-16-57-31-39)20-21-64(49)40-29-56(30-40)14-18-62(19-15-56)38-8-9-43(46(26-38)65-45-13-24-73-34-51(45)75-55-48(65)25-37-10-17-58-53(37)60-55)54(67)61-76(70,71)41-27-47(66(68)69)52-50(28-41)74-33-44(59-52)36-11-22-72-23-12-36/h2-10,16-17,25-28,31,36,40,44-45,49,51,59H,11-15,18-24,29-30,32-34H2,1H3,(H,58,60)(H,61,67)/t44-,45-,49-,51-/m0/s1
• InChIKey: PQZBJUQEPANGCJ-HZNNZAMUSA-N
• XLogP: 7.89
• TPSA: 209.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.24
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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 168956394) 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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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(c2cccnc2)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-pyridin-3-ylpiperazin-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 PQZBJUQEPANGCJ-HZNNZAMUSA-N. The full InChI is InChI=1S/C56H62N10O9S/c1-35-5-2-3-7-42(35)49-32-63(39-6-4-16-57-31-39)20-21-64(49)40-29-56(30-40)14-18-62(19-15-56)38-8-9-43(46(26-38)65-45-13-24-73-34-51(45)75-55-48(65)25-37-10-17-58-53(37)60-55)54(67)61-76(70,71)41-27-47(66(68)69)52-50(28-41)74-33-44(59-52)36-11-22-72-23-12-36/h2-10,16-17,25-28,31,36,40,44-45,49,51,59H,11-15,18-24,29-30,32-34H2,1H3,(H,58,60)(H,61,67)/t44-,45-,49-,51-/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-pyridin-3-ylpiperazin-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-pyridin-3-ylpiperazin-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 1051.24 g/mol, XLogP of 7.89, 10 rotatable bonds, 3 hydrogen bond donors, and 16 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-pyridin-3-ylpiperazin-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 168956394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).