4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

C60H72N8O8S — CID 168755599

About 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide

4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (PubChem CID 168755599) has the molecular formula C60H72N8O8S and a molecular weight of 1065.35 g/mol. Its IUPAC name is 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

Molecular Properties

• Compound Name: 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• PubChem CID: 168755599
• Molecular Formula: C60H72N8O8S
• Molecular Weight: 1065.35 g/mol
• Exact Mass: 1064.52
• IUPAC Name: 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
• SMILES: COc1cc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)C(c3ccccc3C(C)C)C2)ccc1C1CC1
• InChI: InChI=1S/C60H72N8O8S/c1-39(2)48-7-5-6-8-50(48)54-38-65(37-41-9-14-49(42-10-11-42)55(29-41)75-4)27-28-67(54)45-33-60(34-45)22-25-66(26-23-60)44-12-15-51(56(31-44)76-46-30-43-19-24-61-57(43)63-36-46)58(69)64-77(73,74)47-13-16-52(53(32-47)68(71)72)62-35-40-17-20-59(3,70)21-18-40/h5-9,12-16,19,24,29-32,36,39-40,42,45,54,62,70H,10-11,17-18,20-23,25-28,33-35,37-38H2,1-4H3,(H,61,63)(H,64,69)
• InChIKey: GAALRAPZYXCLHU-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.35
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide?

The IUPAC name of 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide (CID 168755599) is 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide.

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

The canonical SMILES for 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is COc1cc(CN2CCN(C3CC4(CCN(c5ccc(C(=O)NS(=O)(=O)c6ccc(NCC7CCC(C)(O)CC7)c([N+](=O)[O-])c6)c(Oc6cnc7[nH]ccc7c6)c5)CC4)C3)C(c3ccccc3C(C)C)C2)ccc1C1CC1.

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

The InChIKey is GAALRAPZYXCLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72N8O8S/c1-39(2)48-7-5-6-8-50(48)54-38-65(37-41-9-14-49(42-10-11-42)55(29-41)75-4)27-28-67(54)45-33-60(34-45)22-25-66(26-23-60)44-12-15-51(56(31-44)76-46-30-43-19-24-61-57(43)63-36-46)58(69)64-77(73,74)47-13-16-52(53(32-47)68(71)72)62-35-40-17-20-59(3,70)21-18-40/h5-9,12-16,19,24,29-32,36,39-40,42,45,54,62,70H,10-11,17-18,20-23,25-28,33-35,37-38H2,1-4H3,(H,61,63)(H,64,69).

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

4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide has a molecular weight of 1065.35 g/mol, XLogP of 11.05, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(4-cyclopropyl-3-methoxyphenyl)methyl]-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide is sourced from PubChem (CID 168755599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).