N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine

C37H39N5O2S2 — CID 164596672

About N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine

N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine (PubChem CID 164596672) has the molecular formula C37H39N5O2S2 and a molecular weight of 649.89 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine.

Molecular Properties

• Compound Name: N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine
• PubChem CID: 164596672
• Molecular Formula: C37H39N5O2S2
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.25
• IUPAC Name: N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccccc3c3c2nc(SC)n3Cc2ccc(CN3CCCC3)s2)cc1
• InChI: InChI=1S/C37H39N5O2S2/c1-43-28-14-10-26(11-15-28)22-41(23-27-12-16-29(44-2)17-13-27)36-34-35(32-8-4-5-9-33(32)38-36)42(37(39-34)45-3)25-31-19-18-30(46-31)24-40-20-6-7-21-40/h4-5,8-19H,6-7,20-25H2,1-3H3
• InChIKey: IIZVQBZCNTWFPX-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 55.65 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine?

The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine (CID 164596672) is N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine.

What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine?

The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine is COc1ccc(CN(Cc2ccc(OC)cc2)c2nc3ccccc3c3c2nc(SC)n3Cc2ccc(CN3CCCC3)s2)cc1.

What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine?

The InChIKey is IIZVQBZCNTWFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O2S2/c1-43-28-14-10-26(11-15-28)22-41(23-27-12-16-29(44-2)17-13-27)36-34-35(32-8-4-5-9-33(32)38-36)42(37(39-34)45-3)25-31-19-18-30(46-31)24-40-20-6-7-21-40/h4-5,8-19H,6-7,20-25H2,1-3H3.

What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine?

N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine has a molecular weight of 649.89 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(4-methoxyphenyl)methyl]-2-methylsulfanyl-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]imidazo[4,5-c]quinolin-4-amine is sourced from PubChem (CID 164596672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).