4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C59H71N9O8S — CID 168755714

About 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168755714) has the molecular formula C59H71N9O8S and a molecular weight of 1066.34 g/mol. Its IUPAC name is 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168755714
• Molecular Formula: C59H71N9O8S
• Molecular Weight: 1066.34 g/mol
• Exact Mass: 1065.51
• IUPAC Name: 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NC[C@@H]7CCN(C8CCOCC8)C7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)[C@@H](c3ccccc3C(C)C)C2)cc1
• InChI: InChI=1S/C59H71N9O8S/c1-40(2)50-6-4-5-7-51(50)55-39-64(37-41-8-11-47(74-3)12-9-41)26-27-67(55)46-33-59(34-46)20-24-65(25-21-59)45-10-14-52(56(31-45)76-48-30-43-16-22-60-57(43)62-36-48)58(69)63-77(72,73)49-13-15-53(54(32-49)68(70)71)61-35-42-17-23-66(38-42)44-18-28-75-29-19-44/h4-16,22,30-32,36,40,42,44,46,55,61H,17-21,23-29,33-35,37-39H2,1-3H3,(H,60,62)(H,63,69)/t42-,55+/m0/s1
• InChIKey: MUGPLOMEBMRBCE-KQYIARGRSA-N
• XLogP: 9.73
• TPSA: 187.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.34
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	3
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 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168755714) is 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

What is the SMILES notation for 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The canonical SMILES for 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COc1ccc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NC[C@@H]7CCN(C8CCOCC8)C7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)[C@@H](c3ccccc3C(C)C)C2)cc1.

What is the InChIKey of 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The InChIKey is MUGPLOMEBMRBCE-KQYIARGRSA-N. The full InChI is InChI=1S/C59H71N9O8S/c1-40(2)50-6-4-5-7-51(50)55-39-64(37-41-8-11-47(74-3)12-9-41)26-27-67(55)46-33-59(34-46)20-24-65(25-21-59)45-10-14-52(56(31-45)76-48-30-43-16-22-60-57(43)62-36-48)58(69)63-77(72,73)49-13-15-53(54(32-49)68(70)71)61-35-42-17-23-66(38-42)44-18-28-75-29-19-44/h4-16,22,30-32,36,40,42,44,46,55,61H,17-21,23-29,33-35,37-39H2,1-3H3,(H,60,62)(H,63,69)/t42-,55+/m0/s1.

What are the key properties of 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1066.34 g/mol, XLogP of 9.73, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-4-[(4-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[3-nitro-4-[[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]methylamino]phenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168755714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).