4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

C57H61N9O10 — CID 123770583

About 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one

4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (PubChem CID 123770583) has the molecular formula C57H61N9O10 and a molecular weight of 1032.17 g/mol. Its IUPAC name is 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

Molecular Properties

• Compound Name: 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• PubChem CID: 123770583
• Molecular Formula: C57H61N9O10
• Molecular Weight: 1032.17 g/mol
• Exact Mass: 1031.45
• IUPAC Name: 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one
• SMILES: COc1cc2c(Oc3cnc4[nH]c(C)c(C5OCC56CCN(C(=O)CCCOc5cc7ncnc(Oc8cnc9[nH]c(C)cc9c8)c7cc5OC)CC6)c4c3)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
• InChI: InChI=1S/C57H61N9O10/c1-34-21-36-22-37(28-59-53(36)63-34)76-55-40-25-46(70-4)48(27-43(40)61-33-62-55)73-20-6-8-50(68)66-17-12-57(13-18-66)32-74-52(57)51-35(2)64-54-41(51)23-38(29-60-54)75-44-9-14-58-42-26-47(45(69-3)24-39(42)44)72-19-5-7-49(67)65-15-10-56(11-16-65)30-71-31-56/h9,14,21-29,33,52H,5-8,10-13,15-20,30-32H2,1-4H3,(H,59,63)(H,60,64)
• InChIKey: NOTKTHFWCGJERF-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 210.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.17
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The IUPAC name of 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one (CID 123770583) is 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one.

What is the SMILES notation for 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The canonical SMILES for 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is COc1cc2c(Oc3cnc4[nH]c(C)c(C5OCC56CCN(C(=O)CCCOc5cc7ncnc(Oc8cnc9[nH]c(C)cc9c8)c7cc5OC)CC6)c4c3)ccnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.

What is the InChIKey of 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

The InChIKey is NOTKTHFWCGJERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H61N9O10/c1-34-21-36-22-37(28-59-53(36)63-34)76-55-40-25-46(70-4)48(27-43(40)61-33-62-55)73-20-6-8-50(68)66-17-12-57(13-18-66)32-74-52(57)51-35(2)64-54-41(51)23-38(29-60-54)75-44-9-14-58-42-26-47(45(69-3)24-39(42)44)72-19-5-7-49(67)65-15-10-56(11-16-65)30-71-31-56/h9,14,21-29,33,52H,5-8,10-13,15-20,30-32H2,1-4H3,(H,59,63)(H,60,64).

What are the key properties of 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one?

4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one has a molecular weight of 1032.17 g/mol, XLogP of 9.49, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-4-[[3-[7-[4-[6-methoxy-4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)oxy]quinazolin-7-yl]oxybutanoyl]-2-oxa-7-azaspiro[3.5]nonan-3-yl]-2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl]oxy]quinolin-7-yl]oxy-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)butan-1-one is sourced from PubChem (CID 123770583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).