2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine

C37H32N8 — CID 56954508

IUPAC2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine
SMILESNc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C37H32N8/c38-36-32-34(26-16-7-9-18-28(26)40-36)44(22-24-12-3-1-4-13-24)30(42-32)20-11-21-31-43-33-35(45(31)23-25-14-5-2-6-15-25)27-17-8-10-19-29(27)41-37(33)39/h1-10,12-19H,11,20-23H2,(H2,38,40)(H2,39,41)
InChIKeyMKGTVFYRRREUBJ-UHFFFAOYSA-N
MW588.72 g/mol
LogP6.92
Rot. Bonds8

About 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine

2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine (PubChem CID 56954508) has the molecular formula C37H32N8 and a molecular weight of 588.72 g/mol. Its IUPAC name is 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine
PubChem CID56954508
Molecular FormulaC37H32N8
Molecular Weight588.72 g/mol
Exact Mass588.27
IUPAC Name2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine
SMILESNc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1
InChIInChI=1S/C37H32N8/c38-36-32-34(26-16-7-9-18-28(26)40-36)44(22-24-12-3-1-4-13-24)30(42-32)20-11-21-31-43-33-35(45(31)23-25-14-5-2-6-15-25)27-17-8-10-19-29(27)41-37(33)39/h1-10,12-19H,11,20-23H2,(H2,38,40)(H2,39,41)
InChIKeyMKGTVFYRRREUBJ-UHFFFAOYSA-N
XLogP6.92
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.72
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine (CID 56954508) is 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine is Nc1nc2ccccc2c2c1nc(CCCc1nc3c(N)nc4ccccc4c3n1Cc1ccccc1)n2Cc1ccccc1.
What is the InChIKey of 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine?
The InChIKey is MKGTVFYRRREUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N8/c38-36-32-34(26-16-7-9-18-28(26)40-36)44(22-24-12-3-1-4-13-24)30(42-32)20-11-21-31-43-33-35(45(31)23-25-14-5-2-6-15-25)27-17-8-10-19-29(27)41-37(33)39/h1-10,12-19H,11,20-23H2,(H2,38,40)(H2,39,41).
What are the key properties of 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine?
2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine has a molecular weight of 588.72 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-amino-1-benzylimidazo[4,5-c]quinolin-2-yl)propyl]-1-benzylimidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 56954508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).