N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

C55H70N8O8S — CID 166832741

About N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide

N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 166832741) has the molecular formula C55H70N8O8S and a molecular weight of 1003.28 g/mol. Its IUPAC name is N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 166832741
• Molecular Formula: C55H70N8O8S
• Molecular Weight: 1003.28 g/mol
• Exact Mass: 1002.50
• IUPAC Name: N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c(N=O)c4)c(Oc4cc5cc[nH]c5nc4OCCN4CCOCC4)c3)CC2)C1
• InChI: InChI=1S/C55H70N8O8S/c1-37(2)42-7-4-5-8-43(42)44-9-6-10-48(44)63-35-55(36-63)20-23-62(24-21-55)40-11-13-45(49(32-40)71-50-31-39-17-22-56-51(39)58-53(50)70-30-27-61-25-28-69-29-26-61)52(64)60-72(67,68)41-12-14-46(47(33-41)59-66)57-34-38-15-18-54(3,65)19-16-38/h4-5,7-8,11-14,17,22,31-33,37-38,44,48,57,65H,6,9-10,15-16,18-21,23-30,34-36H2,1-3H3,(H,56,58)(H,60,64)/t38?,44-,48-,54?/m0/s1
• InChIKey: YVAAGYRGLHVDKZ-RNKMLJJNSA-N
• XLogP: 9.30
• TPSA: 191.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.28
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide (CID 166832741) is N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1CCC[C@@H]1N1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c(N=O)c4)c(Oc4cc5cc[nH]c5nc4OCCN4CCOCC4)c3)CC2)C1.

What is the InChIKey of N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is YVAAGYRGLHVDKZ-RNKMLJJNSA-N. The full InChI is InChI=1S/C55H70N8O8S/c1-37(2)42-7-4-5-8-43(42)44-9-6-10-48(44)63-35-55(36-63)20-23-62(24-21-55)40-11-13-45(49(32-40)71-50-31-39-17-22-56-51(39)58-53(50)70-30-27-61-25-28-69-29-26-61)52(64)60-72(67,68)41-12-14-46(47(33-41)59-66)57-34-38-15-18-54(3,65)19-16-38/h4-5,7-8,11-14,17,22,31-33,37-38,44,48,57,65H,6,9-10,15-16,18-21,23-30,34-36H2,1-3H3,(H,56,58)(H,60,64)/t38?,44-,48-,54?/m0/s1.

What are the key properties of N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide?

N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1003.28 g/mol, XLogP of 9.30, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrosophenyl]sulfonyl-2-[[6-(2-morpholin-4-ylethoxy)-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]-4-[2-[(1S,2S)-2-(2-propan-2-ylphenyl)cyclopentyl]-2,7-diazaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 166832741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).