(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate

C33H39F4N5O5 — CID 137414009

IUPAC(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3c(C)cccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H39F4N5O5/c1-3-4-10-24-40-30-31(21-9-7-8-20(2)29(21)41-33(30)38)42(24)14-6-5-13-39-25(43)11-15-45-17-18-46-16-12-26(44)47-32-27(36)22(34)19-23(35)28(32)37/h7-9,19H,3-6,10-18H2,1-2H3,(H2,38,41)(H,39,43)
InChIKeyOBUHLDBOUNBMDO-UHFFFAOYSA-N
MW661.70 g/mol
LogP5.69
Rot. Bonds18

About (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate

(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate (PubChem CID 137414009) has the molecular formula C33H39F4N5O5 and a molecular weight of 661.70 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
PubChem CID137414009
Molecular FormulaC33H39F4N5O5
Molecular Weight661.70 g/mol
Exact Mass661.29
IUPAC Name(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate
SMILESCCCCc1nc2c(N)nc3c(C)cccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C33H39F4N5O5/c1-3-4-10-24-40-30-31(21-9-7-8-20(2)29(21)41-33(30)38)42(24)14-6-5-13-39-25(43)11-15-45-17-18-46-16-12-26(44)47-32-27(36)22(34)19-23(35)28(32)37/h7-9,19H,3-6,10-18H2,1-2H3,(H2,38,41)(H,39,43)
InChIKeyOBUHLDBOUNBMDO-UHFFFAOYSA-N
XLogP5.69
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate (CID 137414009) is (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate is CCCCc1nc2c(N)nc3c(C)cccc3c2n1CCCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
The InChIKey is OBUHLDBOUNBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F4N5O5/c1-3-4-10-24-40-30-31(21-9-7-8-20(2)29(21)41-33(30)38)42(24)14-6-5-13-39-25(43)11-15-45-17-18-46-16-12-26(44)47-32-27(36)22(34)19-23(35)28(32)37/h7-9,19H,3-6,10-18H2,1-2H3,(H2,38,41)(H,39,43).
What are the key properties of (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate?
(2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate has a molecular weight of 661.70 g/mol, XLogP of 5.69, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 3-[2-[3-[4-(4-amino-2-butyl-6-methylimidazo[4,5-c]quinolin-1-yl)butylamino]-3-oxopropoxy]ethoxy]propanoate is sourced from PubChem (CID 137414009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).