2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline

C22H29N3O2S — CID 67052471

IUPAC2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline
SMILESCSCCCCCn1c(CCC2(C)OCCO2)nc2cnc3ccccc3c21
InChIInChI=1S/C22H29N3O2S/c1-22(26-13-14-27-22)11-10-20-24-19-16-23-18-9-5-4-8-17(18)21(19)25(20)12-6-3-7-15-28-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
InChIKeyCDTWLURRRNUNDF-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.81
Rot. Bonds9

About 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline

2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline (PubChem CID 67052471) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline.

Molecular Properties

Compound Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline
PubChem CID67052471
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline
SMILESCSCCCCCn1c(CCC2(C)OCCO2)nc2cnc3ccccc3c21
InChIInChI=1S/C22H29N3O2S/c1-22(26-13-14-27-22)11-10-20-24-19-16-23-18-9-5-4-8-17(18)21(19)25(20)12-6-3-7-15-28-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3
InChIKeyCDTWLURRRNUNDF-UHFFFAOYSA-N
XLogP4.81
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline
CID 22320512
4-(2-butylimidazo[4,5-c]quinolin-1-yl)butan-1-amine
CID 141029789
[7-(2-ethylimidazo[4,5-c]quinolin-1-yl)-2-methylheptan-2-yl]-hydroxy-dimethylsilane
CID 164835966
ethyl 6-(2-propylimidazo[4,5-c]quinolin-1-yl)hexanoate
CID 57447018
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(2-methylpropyl)imidazo[4,5-c]quinolin-4-amine
CID 67052415
5-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]pentanamide
CID 57447092
O-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl] ethanethioate
CID 91445036
2-[4-[2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]butyl]isoindole-1,3-dione
CID 54490153
1-[1-(2-methylpropyl)imidazo[4,5-c]quinolin-2-yl]propan-2-one
CID 15224432
2-[2-(2-chloroethyl)imidazo[4,5-c]quinolin-1-yl]-N,N-dimethylethanamine
CID 103964573
4-(2-ethylimidazo[4,5-c]quinolin-1-yl)butanal
CID 86626643
3-[2-(propoxymethyl)imidazo[4,5-c]quinolin-1-yl]propylcarbamic acid
CID 67224202

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline?
The IUPAC name of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline (CID 67052471) is 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline.
What is the SMILES notation for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline?
The canonical SMILES for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline is CSCCCCCn1c(CCC2(C)OCCO2)nc2cnc3ccccc3c21.
What is the InChIKey of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline?
The InChIKey is CDTWLURRRNUNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-22(26-13-14-27-22)11-10-20-24-19-16-23-18-9-5-4-8-17(18)21(19)25(20)12-6-3-7-15-28-2/h4-5,8-9,16H,3,6-7,10-15H2,1-2H3.
What are the key properties of 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline?
2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline has a molecular weight of 399.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1-(5-methylsulfanylpentyl)imidazo[4,5-c]quinoline is sourced from PubChem (CID 67052471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).