1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol

C34H57N7OS — CID 155696696

IUPAC1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol
SMILESCCCCc1nc2c(N)nc3ccc(N4CCN(CC(C)(S)OC(C)(C)CC(C)C)CC4)cc3c2n1CCCCN(C)C
InChIInChI=1S/C34H57N7OS/c1-9-10-13-29-37-30-31(41(29)17-12-11-16-38(7)8)27-22-26(14-15-28(27)36-32(30)35)40-20-18-39(19-21-40)24-34(6,43)42-33(4,5)23-25(2)3/h14-15,22,25,43H,9-13,16-21,23-24H2,1-8H3,(H2,35,36)
InChIKeyQTBVEPWVBLRDBU-UHFFFAOYSA-N
MW611.95 g/mol
LogP6.46
Rot. Bonds15

About 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol

1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol (PubChem CID 155696696) has the molecular formula C34H57N7OS and a molecular weight of 611.95 g/mol. Its IUPAC name is 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol.

Molecular Properties

Compound Name1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol
PubChem CID155696696
Molecular FormulaC34H57N7OS
Molecular Weight611.95 g/mol
Exact Mass611.43
IUPAC Name1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol
SMILESCCCCc1nc2c(N)nc3ccc(N4CCN(CC(C)(S)OC(C)(C)CC(C)C)CC4)cc3c2n1CCCCN(C)C
InChIInChI=1S/C34H57N7OS/c1-9-10-13-29-37-30-31(41(29)17-12-11-16-38(7)8)27-22-26(14-15-28(27)36-32(30)35)40-20-18-39(19-21-40)24-34(6,43)42-33(4,5)23-25(2)3/h14-15,22,25,43H,9-13,16-21,23-24H2,1-8H3,(H2,35,36)
InChIKeyQTBVEPWVBLRDBU-UHFFFAOYSA-N
XLogP6.46
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.95
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol?
The IUPAC name of 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol (CID 155696696) is 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol.
What is the SMILES notation for 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol?
The canonical SMILES for 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol is CCCCc1nc2c(N)nc3ccc(N4CCN(CC(C)(S)OC(C)(C)CC(C)C)CC4)cc3c2n1CCCCN(C)C.
What is the InChIKey of 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol?
The InChIKey is QTBVEPWVBLRDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H57N7OS/c1-9-10-13-29-37-30-31(41(29)17-12-11-16-38(7)8)27-22-26(14-15-28(27)36-32(30)35)40-20-18-39(19-21-40)24-34(6,43)42-33(4,5)23-25(2)3/h14-15,22,25,43H,9-13,16-21,23-24H2,1-8H3,(H2,35,36).
What are the key properties of 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol?
1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol has a molecular weight of 611.95 g/mol, XLogP of 6.46, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-2-butyl-1-[4-(dimethylamino)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]-2-(2,4-dimethylpentan-2-yloxy)propane-2-thiol is sourced from PubChem (CID 155696696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).