2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol

C28H39N5O2S — CID 170766160

IUPAC2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol
SMILESCC.CCCCc1nc2c(NC)nc3cc(C=O)ccc3c2n1CCCNSc1ccccc1.CO
InChIInChI=1S/C25H29N5OS.C2H6.CH4O/c1-3-4-11-22-29-23-24(20-13-12-18(17-31)16-21(20)28-25(23)26-2)30(22)15-8-14-27-32-19-9-6-5-7-10-19;2*1-2/h5-7,9-10,12-13,16-17,27H,3-4,8,11,14-15H2,1-2H3,(H,26,28);1-2H3;2H,1H3
InChIKeyUTKJWKPKFVLEOM-UHFFFAOYSA-N
MW509.72 g/mol
LogP6.10
Rot. Bonds11

About 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol

2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol (PubChem CID 170766160) has the molecular formula C28H39N5O2S and a molecular weight of 509.72 g/mol. Its IUPAC name is 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol.

Molecular Properties

Compound Name2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol
PubChem CID170766160
Molecular FormulaC28H39N5O2S
Molecular Weight509.72 g/mol
Exact Mass509.28
IUPAC Name2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol
SMILESCC.CCCCc1nc2c(NC)nc3cc(C=O)ccc3c2n1CCCNSc1ccccc1.CO
InChIInChI=1S/C25H29N5OS.C2H6.CH4O/c1-3-4-11-22-29-23-24(20-13-12-18(17-31)16-21(20)28-25(23)26-2)30(22)15-8-14-27-32-19-9-6-5-7-10-19;2*1-2/h5-7,9-10,12-13,16-17,27H,3-4,8,11,14-15H2,1-2H3,(H,26,28);1-2H3;2H,1H3
InChIKeyUTKJWKPKFVLEOM-UHFFFAOYSA-N
XLogP6.10
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-(4-hydroxybutyl)-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylic acid
CID 170766222
2-butyl-1-(2,2-dimethylpropyl)-N-methylimidazo[4,5-c]quinolin-4-amine
CID 167067037
methyl 2-butyl-1-[5-(dimethylamino)pentyl]-4-(methylamino)imidazo[4,5-c]quinoline-7-carboxylate
CID 170766247
[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]sulfanyl-2-methylphenyl]-methoxyazanium
CID 142033082
2-butyl-1-[4-[(2,3,4,5,6-pentamethylphenyl)sulfanylamino]butyl]imidazo[4,5-c]quinolin-4-amine
CID 142033105
[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]methanol
CID 138457331
N-[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propyl]benzamide
CID 23512725
1-(1-benzyl-2-butylimidazo[4,5-c]quinolin-4-yl)-2-methylhydrazine
CID 126700153
2-butyl-1-[4-(quinolin-8-ylsulfanylamino)butyl]imidazo[4,5-c]quinolin-4-amine
CID 142033092
2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
4-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-4-oxobutanoic acid
CID 135137543
methyl 2-[4-[[3-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)propylamino]methyl]phenyl]acetate
CID 25106601

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol?
The IUPAC name of 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol (CID 170766160) is 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol.
What is the SMILES notation for 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol?
The canonical SMILES for 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol is CC.CCCCc1nc2c(NC)nc3cc(C=O)ccc3c2n1CCCNSc1ccccc1.CO.
What is the InChIKey of 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol?
The InChIKey is UTKJWKPKFVLEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS.C2H6.CH4O/c1-3-4-11-22-29-23-24(20-13-12-18(17-31)16-21(20)28-25(23)26-2)30(22)15-8-14-27-32-19-9-6-5-7-10-19;2*1-2/h5-7,9-10,12-13,16-17,27H,3-4,8,11,14-15H2,1-2H3,(H,26,28);1-2H3;2H,1H3.
What are the key properties of 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol?
2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol has a molecular weight of 509.72 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-(methylamino)-1-[3-(phenylsulfanylamino)propyl]imidazo[4,5-c]quinoline-7-carbaldehyde;ethane;methanol is sourced from PubChem (CID 170766160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).