6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

C31H33N5OS — CID 175277962

IUPAC6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
SMILESCOc1ccc(Cc2cccc3c2nc(N)c2nc(SC)n(Cc4ccc(CN5CCCC5)cc4)c23)cc1
InChIInChI=1S/C31H33N5OS/c1-37-25-14-12-21(13-15-25)18-24-6-5-7-26-27(24)33-30(32)28-29(26)36(31(34-28)38-2)20-23-10-8-22(9-11-23)19-35-16-3-4-17-35/h5-15H,3-4,16-20H2,1-2H3,(H2,32,33)
InChIKeyOFZIMCKJPHJUCO-UHFFFAOYSA-N
MW523.71 g/mol
LogP6.13
Rot. Bonds8

About 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine

6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 175277962) has the molecular formula C31H33N5OS and a molecular weight of 523.71 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
PubChem CID175277962
Molecular FormulaC31H33N5OS
Molecular Weight523.71 g/mol
Exact Mass523.24
IUPAC Name6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
SMILESCOc1ccc(Cc2cccc3c2nc(N)c2nc(SC)n(Cc4ccc(CN5CCCC5)cc4)c23)cc1
InChIInChI=1S/C31H33N5OS/c1-37-25-14-12-21(13-15-25)18-24-6-5-7-26-27(24)33-30(32)28-29(26)36(31(34-28)38-2)20-23-10-8-22(9-11-23)19-35-16-3-4-17-35/h5-15H,3-4,16-20H2,1-2H3,(H2,32,33)
InChIKeyOFZIMCKJPHJUCO-UHFFFAOYSA-N
XLogP6.13
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.71
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
The IUPAC name of 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine (CID 175277962) is 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine.
What is the SMILES notation for 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
The canonical SMILES for 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is COc1ccc(Cc2cccc3c2nc(N)c2nc(SC)n(Cc4ccc(CN5CCCC5)cc4)c23)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
The InChIKey is OFZIMCKJPHJUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5OS/c1-37-25-14-12-21(13-15-25)18-24-6-5-7-26-27(24)33-30(32)28-29(26)36(31(34-28)38-2)20-23-10-8-22(9-11-23)19-35-16-3-4-17-35/h5-15H,3-4,16-20H2,1-2H3,(H2,32,33).
What are the key properties of 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine?
6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 523.71 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 175277962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).