1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one

C65H80N10O4 — CID 23549090

IUPAC1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc4c(c3)nc(N)c3nc(CCOC)n(CCCN5CCCC5=O)c34)ccc2-c2ccc(-c3ccc4c(c3)nc(N)c3nc(CCOC)n(CCCN5CCCC5=O)c34)cc21
InChIInChI=1S/C65H80N10O4/c1-5-7-9-11-29-65(30-12-10-8-6-2)51-39-43(45-21-25-49-53(41-45)68-63(66)59-61(49)74(55(70-59)27-37-78-3)35-15-33-72-31-13-17-57(72)76)19-23-47(51)48-24-20-44(40-52(48)65)46-22-26-50-54(42-46)69-64(67)60-62(50)75(56(71-60)28-38-79-4)36-16-34-73-32-14-18-58(73)77/h19-26,39-42H,5-18,27-38H2,1-4H3,(H2,66,68)(H2,67,69)
InChIKeyWONYONUMMCYDDP-UHFFFAOYSA-N
MW1065.42 g/mol
LogP12.59
Rot. Bonds26

About 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one

1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one (PubChem CID 23549090) has the molecular formula C65H80N10O4 and a molecular weight of 1065.42 g/mol. Its IUPAC name is 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one
PubChem CID23549090
Molecular FormulaC65H80N10O4
Molecular Weight1065.42 g/mol
Exact Mass1064.64
IUPAC Name1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc4c(c3)nc(N)c3nc(CCOC)n(CCCN5CCCC5=O)c34)ccc2-c2ccc(-c3ccc4c(c3)nc(N)c3nc(CCOC)n(CCCN5CCCC5=O)c34)cc21
InChIInChI=1S/C65H80N10O4/c1-5-7-9-11-29-65(30-12-10-8-6-2)51-39-43(45-21-25-49-53(41-45)68-63(66)59-61(49)74(55(70-59)27-37-78-3)35-15-33-72-31-13-17-57(72)76)19-23-47(51)48-24-20-44(40-52(48)65)46-22-26-50-54(42-46)69-64(67)60-62(50)75(56(71-60)28-38-79-4)36-16-34-73-32-14-18-58(73)77/h19-26,39-42H,5-18,27-38H2,1-4H3,(H2,66,68)(H2,67,69)
InChIKeyWONYONUMMCYDDP-UHFFFAOYSA-N
XLogP12.59
TPSA172.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.42
LogP ≤ 512.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one (CID 23549090) is 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one is CCCCCCC1(CCCCCC)c2cc(-c3ccc4c(c3)nc(N)c3nc(CCOC)n(CCCN5CCCC5=O)c34)ccc2-c2ccc(-c3ccc4c(c3)nc(N)c3nc(CCOC)n(CCCN5CCCC5=O)c34)cc21.
What is the InChIKey of 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is WONYONUMMCYDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H80N10O4/c1-5-7-9-11-29-65(30-12-10-8-6-2)51-39-43(45-21-25-49-53(41-45)68-63(66)59-61(49)74(55(70-59)27-37-78-3)35-15-33-72-31-13-17-57(72)76)19-23-47(51)48-24-20-44(40-52(48)65)46-22-26-50-54(42-46)69-64(67)60-62(50)75(56(71-60)28-38-79-4)36-16-34-73-32-14-18-58(73)77/h19-26,39-42H,5-18,27-38H2,1-4H3,(H2,66,68)(H2,67,69).
What are the key properties of 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one?
1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 1065.42 g/mol, XLogP of 12.59, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-7-[7-[4-amino-2-(2-methoxyethyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]imidazo[4,5-c]quinolin-7-yl]-9,9-dihexylfluoren-2-yl]-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23549090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).