4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

C59H69FN8O8S — CID 168755293

About 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide

4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 168755293) has the molecular formula C59H69FN8O8S and a molecular weight of 1069.31 g/mol. Its IUPAC name is 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• PubChem CID: 168755293
• Molecular Formula: C59H69FN8O8S
• Molecular Weight: 1069.31 g/mol
• Exact Mass: 1068.49
• IUPAC Name: 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CN(Cc2ccc3c(c2)OCCC3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1
• InChI: InChI=1S/C59H69FN8O8S/c1-38(2)46-8-4-5-9-47(46)53-37-65(36-40-10-11-41-7-6-26-75-54(41)27-40)24-25-67(53)43-31-59(32-43)20-22-66(23-21-59)42-12-14-48(55(28-42)76-44-29-49-50(60)35-63-56(49)62-34-44)57(69)64-77(73,74)45-13-15-51(52(30-45)68(71)72)61-33-39-16-18-58(3,70)19-17-39/h4-5,8-15,27-30,34-35,38-39,43,53,61,70H,6-7,16-26,31-33,36-37H2,1-3H3,(H,62,63)(H,64,69)/t39?,53-,58?/m0/s1
• InChIKey: SXDWVAYNLKYRSX-PJWHCTGGSA-N
• XLogP: 10.63
• TPSA: 195.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.31
LogP ≤ 5	10.63
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-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The IUPAC name of 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide (CID 168755293) is 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The canonical SMILES for 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is CC(C)c1ccccc1[C@@H]1CN(Cc2ccc3c(c2)OCCC3)CCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]cc(F)c5c4)c3)CC2)C1.

What is the InChIKey of 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

The InChIKey is SXDWVAYNLKYRSX-PJWHCTGGSA-N. The full InChI is InChI=1S/C59H69FN8O8S/c1-38(2)46-8-4-5-9-47(46)53-37-65(36-40-10-11-41-7-6-26-75-54(41)27-40)24-25-67(53)43-31-59(32-43)20-22-66(23-21-59)42-12-14-48(55(28-42)76-44-29-49-50(60)35-63-56(49)62-34-44)57(69)64-77(73,74)45-13-15-51(52(30-45)68(71)72)61-33-39-16-18-58(3,70)19-17-39/h4-5,8-15,27-30,34-35,38-39,43,53,61,70H,6-7,16-26,31-33,36-37H2,1-3H3,(H,62,63)(H,64,69)/t39?,53-,58?/m0/s1.

What are the key properties of 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide?

4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 1069.31 g/mol, XLogP of 10.63, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2R)-4-(3,4-dihydro-2H-chromen-7-ylmethyl)-2-(2-propan-2-ylphenyl)piperazin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3-fluoro-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 168755293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).