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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

C52H62N8O9S — CID 168954690

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (PubChem CID 168954690) has the molecular formula C52H62N8O9S and a molecular weight of 975.18 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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• PubChem CID: 168954690
• Molecular Formula: C52H62N8O9S
• Molecular Weight: 975.18 g/mol
• Exact Mass: 974.44
• 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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
• SMILES: Cc1ccccc1[C@@H]1C[C@](C)(O)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C52H62N8O9S/c1-33-5-3-4-6-39(33)46-30-51(2,62)15-21-58(46)37-28-52(29-37)16-19-57(20-17-52)36-7-9-40(43(26-36)59-42-14-24-68-32-47(42)69-50-45(59)25-35-11-18-53-48(35)55-50)49(61)56-70(65,66)38-8-10-41(44(27-38)60(63)64)54-31-34-12-22-67-23-13-34/h3-11,18,25-27,34,37,42,46-47,54,62H,12-17,19-24,28-32H2,1-2H3,(H,53,55)(H,56,61)/t42-,46-,47-,51+/m0/s1
• InChIKey: KHOGVIVNWNGBAO-PCNGLKJMSA-N
• XLogP: 7.76
• TPSA: 204.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.18
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide (CID 168954690) 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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide.

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is Cc1ccccc1[C@@H]1C[C@](C)(O)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

The InChIKey is KHOGVIVNWNGBAO-PCNGLKJMSA-N. The full InChI is InChI=1S/C52H62N8O9S/c1-33-5-3-4-6-39(33)46-30-51(2,62)15-21-58(46)37-28-52(29-37)16-19-57(20-17-52)36-7-9-40(43(26-36)59-42-14-24-68-32-47(42)69-50-45(59)25-35-11-18-53-48(35)55-50)49(61)56-70(65,66)38-8-10-41(44(27-38)60(63)64)54-31-34-12-22-67-23-13-34/h3-11,18,25-27,34,37,42,46-47,54,62H,12-17,19-24,28-32H2,1-2H3,(H,53,55)(H,56,61)/t42-,46-,47-,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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide?

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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide has a molecular weight of 975.18 g/mol, XLogP of 7.76, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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-[(2S,4R)-4-hydroxy-4-methyl-2-(2-methylphenyl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 168954690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).